(3S)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfonylamino)propanoic acid

C11H12N4O4S — CID 167837089

IUPAC(3S)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfonylamino)propanoic acid
SMILESO=C(O)C[C@H](NS(=O)(=O)c1ncn[nH]1)c1ccccc1
InChIInChI=1S/C11H12N4O4S/c16-10(17)6-9(8-4-2-1-3-5-8)15-20(18,19)11-12-7-13-14-11/h1-5,7,9,15H,6H2,(H,16,17)(H,12,13,14)/t9-/m0/s1
InChIKeyNLTLYPFHCRDXHA-VIFPVBQESA-N
MW296.31 g/mol
LogP0.30
Rot. Bonds6

About (3S)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfonylamino)propanoic acid

(3S)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfonylamino)propanoic acid (PubChem CID 167837089) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is (3S)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name(3S)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfonylamino)propanoic acid
PubChem CID167837089
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Name(3S)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfonylamino)propanoic acid
SMILESO=C(O)C[C@H](NS(=O)(=O)c1ncn[nH]1)c1ccccc1
InChIInChI=1S/C11H12N4O4S/c16-10(17)6-9(8-4-2-1-3-5-8)15-20(18,19)11-12-7-13-14-11/h1-5,7,9,15H,6H2,(H,16,17)(H,12,13,14)/t9-/m0/s1
InChIKeyNLTLYPFHCRDXHA-VIFPVBQESA-N
XLogP0.30
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfonylamino)propanoic 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

3-phenyl-3-(1H-pyrazol-5-ylsulfonylamino)propanoic acid
CID 102690630
3-phenyl-3-(1H-pyrrol-3-ylsulfonylamino)propanoic acid
CID 43294270
3-[(2-methylpyrazol-3-yl)sulfonylamino]-3-phenylpropanoic acid
CID 104709491
(3R)-3-[(2-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 726567
(3S)-3-[(5-chloro-1-methylimidazol-2-yl)sulfonylamino]-3-phenylpropanoic acid
CID 167984054
3-phenyl-3-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid
CID 23002624
3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid
CID 5188493
3-(cyclopropylsulfonylamino)-3-phenylpropanoic acid
CID 64552602
3-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid
CID 82839464
3-[(2-cyclopropylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 166273738
3-(tert-butylsulfamoylamino)-3-phenylpropanoic acid
CID 114805164
3-(benzenesulfonamido)-3-(4-ethoxyphenyl)propanoic acid
CID 3674305

Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfonylamino)propanoic acid?
The IUPAC name of (3S)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfonylamino)propanoic acid (CID 167837089) is (3S)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfonylamino)propanoic acid.
What is the SMILES notation for (3S)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfonylamino)propanoic acid?
The canonical SMILES for (3S)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfonylamino)propanoic acid is O=C(O)C[C@H](NS(=O)(=O)c1ncn[nH]1)c1ccccc1.
What is the InChIKey of (3S)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfonylamino)propanoic acid?
The InChIKey is NLTLYPFHCRDXHA-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12N4O4S/c16-10(17)6-9(8-4-2-1-3-5-8)15-20(18,19)11-12-7-13-14-11/h1-5,7,9,15H,6H2,(H,16,17)(H,12,13,14)/t9-/m0/s1.
What are the key properties of (3S)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfonylamino)propanoic acid?
(3S)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfonylamino)propanoic acid has a molecular weight of 296.31 g/mol, XLogP of 0.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 167837089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).