(3S)-3-[[2-(4-methylphenyl)phenyl]sulfonylamino]-4-oxobutanoic acid

C17H17NO5S — CID 15888284

IUPAC(3S)-3-[[2-(4-methylphenyl)phenyl]sulfonylamino]-4-oxobutanoic acid
SMILESCc1ccc(-c2ccccc2S(=O)(=O)N[C@H](C=O)CC(=O)O)cc1
InChIInChI=1S/C17H17NO5S/c1-12-6-8-13(9-7-12)15-4-2-3-5-16(15)24(22,23)18-14(11-19)10-17(20)21/h2-9,11,14,18H,10H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyZYIBFJCDPOZVQM-AWEZNQCLSA-N
MW347.39 g/mol
LogP1.98
Rot. Bonds7

About (3S)-3-[[2-(4-methylphenyl)phenyl]sulfonylamino]-4-oxobutanoic acid

(3S)-3-[[2-(4-methylphenyl)phenyl]sulfonylamino]-4-oxobutanoic acid (PubChem CID 15888284) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is (3S)-3-[[2-(4-methylphenyl)phenyl]sulfonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(4-methylphenyl)phenyl]sulfonylamino]-4-oxobutanoic acid
PubChem CID15888284
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name(3S)-3-[[2-(4-methylphenyl)phenyl]sulfonylamino]-4-oxobutanoic acid
SMILESCc1ccc(-c2ccccc2S(=O)(=O)N[C@H](C=O)CC(=O)O)cc1
InChIInChI=1S/C17H17NO5S/c1-12-6-8-13(9-7-12)15-4-2-3-5-16(15)24(22,23)18-14(11-19)10-17(20)21/h2-9,11,14,18H,10H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyZYIBFJCDPOZVQM-AWEZNQCLSA-N
XLogP1.98
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(4-methylphenyl)phenyl]sulfonylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[2-(4-methylphenyl)phenyl]sulfonylamino]-4-oxobutanoic acid (CID 15888284) is (3S)-3-[[2-(4-methylphenyl)phenyl]sulfonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[2-(4-methylphenyl)phenyl]sulfonylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[2-(4-methylphenyl)phenyl]sulfonylamino]-4-oxobutanoic acid is Cc1ccc(-c2ccccc2S(=O)(=O)N[C@H](C=O)CC(=O)O)cc1.
What is the InChIKey of (3S)-3-[[2-(4-methylphenyl)phenyl]sulfonylamino]-4-oxobutanoic acid?
The InChIKey is ZYIBFJCDPOZVQM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-12-6-8-13(9-7-12)15-4-2-3-5-16(15)24(22,23)18-14(11-19)10-17(20)21/h2-9,11,14,18H,10H2,1H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (3S)-3-[[2-(4-methylphenyl)phenyl]sulfonylamino]-4-oxobutanoic acid?
(3S)-3-[[2-(4-methylphenyl)phenyl]sulfonylamino]-4-oxobutanoic acid has a molecular weight of 347.39 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(4-methylphenyl)phenyl]sulfonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 15888284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).