3-[[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid

C20H19N3O7S — CID 15409260

IUPAC3-[[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)[C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H19N3O7S/c24-18(21-14-3-1-2-13(8-14)19(25)26)17-9-16(31)10-22(17)20(27)30-11-12-4-6-15(7-5-12)23(28)29/h1-8,16-17,31H,9-11H2,(H,21,24)(H,25,26)/t16-,17-/m0/s1
InChIKeyRTQKWWOSWDCUMA-IRXDYDNUSA-N
MW445.45 g/mol
LogP2.94
Rot. Bonds6

About 3-[[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid

3-[[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid (PubChem CID 15409260) has the molecular formula C20H19N3O7S and a molecular weight of 445.45 g/mol. Its IUPAC name is 3-[[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid
PubChem CID15409260
Molecular FormulaC20H19N3O7S
Molecular Weight445.45 g/mol
Exact Mass445.09
IUPAC Name3-[[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)[C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H19N3O7S/c24-18(21-14-3-1-2-13(8-14)19(25)26)17-9-16(31)10-22(17)20(27)30-11-12-4-6-15(7-5-12)23(28)29/h1-8,16-17,31H,9-11H2,(H,21,24)(H,25,26)/t16-,17-/m0/s1
InChIKeyRTQKWWOSWDCUMA-IRXDYDNUSA-N
XLogP2.94
TPSA139.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid (CID 15409260) is 3-[[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)[C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-[[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid?
The InChIKey is RTQKWWOSWDCUMA-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H19N3O7S/c24-18(21-14-3-1-2-13(8-14)19(25)26)17-9-16(31)10-22(17)20(27)30-11-12-4-6-15(7-5-12)23(28)29/h1-8,16-17,31H,9-11H2,(H,21,24)(H,25,26)/t16-,17-/m0/s1.
What are the key properties of 3-[[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid?
3-[[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid has a molecular weight of 445.45 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 15409260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).