COC1=CC=C(C=C1)CSC2CC(N(C2)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])C(=O)O
Name: (2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carboxylic acid
SMILES: COC1=CC=C(C=C1)CSC2CC(N(C2)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])C(=O)O

Molecular Processing

Molecular formula
C21H22N2O7S
Molecular weight
446.48
Exact mass
446.1148
XLogP
3.7
TPSA
119.21
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
8
Heavy atoms
31
Rings
3
Aromatic rings
2
Saturated rings
1
Aliphatic rings
1
Stereo centers
2
Undefined stereo
2
Formal charge
0
Heteroatoms
10
Covalent units
1
Fraction Csp3
0.333
Molar refractivity
114.11

Supplementary Information

InChIKey: JQWUEVPNOSPHNN-OALUTQOASA-N
Synonyme
SCHEMBL6945003JQWUEVPNOSPHNN-OALUTQOASA-N(2S,4S)-4-(4-methoxybenzyl)thio-1-(4-nitrobenzyloxycarbonyl)-L-proline(2S, 4S)-4-(4-methoxybenzylthio)-1-(4-nitrobenzyloxycarbonyl)-2-pyrrolidinecarboxylic acid(2S,4S)-4-(4-methoxybenzylthio)-1-(4-nitrobenzyloxy-carbonyl)-2-pyrrolidinecarboxylic acid(2S,4S)-4-(4-Methoxybenzylthio)-1-(4-nitrobenzyloxycarbonyl) -2-pyrrolidinecarboxylic acid(2S,4S)-4-(4-methoxybenzylthio)-1-(4-nitrobenzyloxycarbonyl)-2-pyrrolidine carboxylic acid(2S,4S)-4-(4-Methoxybenzylthio)-1-(4-nitrobenzyloxycarbonyl)-2-pyrrolidinecarboxylic acid(2S, 4S)-4-(4-methoxybenzylthio)-1-(4-nitrobenzyloxycarbonyl)-2-pyrrolidine carboxylic acid(2S,4S)-4-(4-methoxy-benzylthio)-1-(4-nitrobenzyloxycarbonyl)-2-pyrrolidine-carboxylic acid
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