(2S)-3-phenyl-2-(1H-pyrazol-4-ylsulfonylamino)propanoic acid

C12H13N3O4S — CID 61136519

IUPAC(2S)-3-phenyl-2-(1H-pyrazol-4-ylsulfonylamino)propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C12H13N3O4S/c16-12(17)11(6-9-4-2-1-3-5-9)15-20(18,19)10-7-13-14-8-10/h1-5,7-8,11,15H,6H2,(H,13,14)(H,16,17)/t11-/m0/s1
InChIKeyCENNCMDOBZKNKW-NSHDSACASA-N
MW295.32 g/mol
LogP0.38
Rot. Bonds6

About (2S)-3-phenyl-2-(1H-pyrazol-4-ylsulfonylamino)propanoic acid

(2S)-3-phenyl-2-(1H-pyrazol-4-ylsulfonylamino)propanoic acid (PubChem CID 61136519) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is (2S)-3-phenyl-2-(1H-pyrazol-4-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-(1H-pyrazol-4-ylsulfonylamino)propanoic acid
PubChem CID61136519
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name(2S)-3-phenyl-2-(1H-pyrazol-4-ylsulfonylamino)propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C12H13N3O4S/c16-12(17)11(6-9-4-2-1-3-5-9)15-20(18,19)10-7-13-14-8-10/h1-5,7-8,11,15H,6H2,(H,13,14)(H,16,17)/t11-/m0/s1
InChIKeyCENNCMDOBZKNKW-NSHDSACASA-N
XLogP0.38
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1H-imidazol-5-yl)-2-(1H-pyrazol-4-ylsulfonylamino)propanoic acid
CID 54937478
(2S)-4-methoxy-4-oxo-2-(1H-pyrazol-4-ylsulfonylamino)butanoic acid
CID 55136441
4-methoxy-2-(1H-pyrazol-4-ylsulfonylamino)butanoic acid
CID 55075853
5-methoxy-5-oxo-2-(1H-pyrazol-4-ylsulfonylamino)pentanoic acid
CID 82786695
benzyl N-[(2R)-1-oxo-3-phenyl-1-[2-(1H-pyrazol-4-ylsulfonyl)hydrazinyl]propan-2-yl]carbamate
CID 95787951
2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 43827519
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
(2S)-3-methyl-2-(1H-pyrazol-4-ylsulfonylamino)butanoic acid
CID 61138000
(2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid
CID 1491108
(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 45290696
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-(1H-pyrazol-4-ylsulfonylamino)propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-(1H-pyrazol-4-ylsulfonylamino)propanoic acid (CID 61136519) is (2S)-3-phenyl-2-(1H-pyrazol-4-ylsulfonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-(1H-pyrazol-4-ylsulfonylamino)propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-(1H-pyrazol-4-ylsulfonylamino)propanoic acid is O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cn[nH]c1.
What is the InChIKey of (2S)-3-phenyl-2-(1H-pyrazol-4-ylsulfonylamino)propanoic acid?
The InChIKey is CENNCMDOBZKNKW-NSHDSACASA-N. The full InChI is InChI=1S/C12H13N3O4S/c16-12(17)11(6-9-4-2-1-3-5-9)15-20(18,19)10-7-13-14-8-10/h1-5,7-8,11,15H,6H2,(H,13,14)(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-(1H-pyrazol-4-ylsulfonylamino)propanoic acid?
(2S)-3-phenyl-2-(1H-pyrazol-4-ylsulfonylamino)propanoic acid has a molecular weight of 295.32 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-(1H-pyrazol-4-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 61136519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).