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3DMET: B01159
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| Entry |
B01159 |
| Name |
L-Cysteine; L-2-Amino-3-mercaptopropionic acid |
| Formula |
C3H7NO2S |
| Weight |
121.02 |
| Canonical SMILES |
*[NH+](*)[C@H](C(=O)[OH-])C(*)(*)S |
| InChI |
1/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30-,31+,32+,33+,34+,35+,36+/m0/s1 |
| CASRN® |
52-90-4 |
| COMPOUND |
C00097 |
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2D and 3D structures/descriptors
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| 2D Structure |
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| 3D structure (visualized by Jmol) |
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2D descriptors
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3D descriptors
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| Formal charge |
0
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| Weight |
121.16
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| LogP(o/w) |
-0.428
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| SlogP |
-2.7234
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| LogS |
0.8486
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| SMR |
2.55371
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| TPSA (A2) |
106.57
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| Number of rings |
0
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| Number of atoms |
14
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| Chiral atoms |
1
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| H-bond acceptor |
0
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| H-bond donor |
0
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| Acidic atoms |
2
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| Basic atoms |
1
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| Aromatic atoms |
0
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| Heavy atoms |
7
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| Number of bonds |
13
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| Single bonds |
12
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| Rotatable single bonds |
2
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| Double bonds |
1
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
103.625
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| ASA (A2) |
275.764
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| VSA (A2) |
135.018
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| Density |
1.13034
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| Diameter |
4
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| Dipole (debye) |
0
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| Globularity |
0.10544
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| Potential energy (kcal/mol) |
37.2089
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| angle bend energy |
7.50086
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| electrostatic energy |
-68.7855
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| non-bond energy |
-64.7273
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| out-of-plane energy |
0.000939708
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| solvation energy |
-75.6498
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| bond stretch-bend energy |
-1.30721
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| torsion energy |
1.86337
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| Van del Waals energy |
4.0582
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
InChI
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| status |
Completely same chiraliry
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