(2S)-2-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid

C15H14N2O6S — CID 40597330

IUPAC(2S)-2-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O6S/c18-15(19)14(9-11-5-2-1-3-6-11)16-24(22,23)13-8-4-7-12(10-13)17(20)21/h1-8,10,14,16H,9H2,(H,18,19)/t14-/m0/s1
InChIKeyUOAFACFTMDHLGZ-AWEZNQCLSA-N
MW350.35 g/mol
LogP1.57
Rot. Bonds7

About (2S)-2-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid

(2S)-2-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 40597330) has the molecular formula C15H14N2O6S and a molecular weight of 350.35 g/mol. Its IUPAC name is (2S)-2-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID40597330
Molecular FormulaC15H14N2O6S
Molecular Weight350.35 g/mol
Exact Mass350.06
IUPAC Name(2S)-2-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O6S/c18-15(19)14(9-11-5-2-1-3-6-11)16-24(22,23)13-8-4-7-12(10-13)17(20)21/h1-8,10,14,16H,9H2,(H,18,19)/t14-/m0/s1
InChIKeyUOAFACFTMDHLGZ-AWEZNQCLSA-N
XLogP1.57
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 56726550
(2S)-4-methylsulfanyl-2-[(3-nitrophenyl)sulfonylamino]butanoic acid
CID 29043830
2-[(3-nitrophenyl)sulfonylamino]propanoic acid
CID 16785952
(2S)-2-[(3-nitrophenyl)sulfonylamino]propanoic acid
CID 30080051
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 28541083
2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 43871262
2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 43827519
2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 43890898
2-[(4-methylphenyl)sulfonylamino]-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenylpropanamide
CID 171981612
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
N'-(benzenesulfonyl)-3-nitrobenzenesulfonohydrazide
CID 100974954
N-(1,3-diphenylpropan-2-ylideneamino)-3-nitrobenzenesulfonamide
CID 167929946

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid (CID 40597330) is (2S)-2-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is UOAFACFTMDHLGZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H14N2O6S/c18-15(19)14(9-11-5-2-1-3-6-11)16-24(22,23)13-8-4-7-12(10-13)17(20)21/h1-8,10,14,16H,9H2,(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-2-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid?
(2S)-2-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 350.35 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 40597330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).