(2S,3S)-3-formyl-2-(4-nitrobenzenesulfonamidomethyl)pentanoic acid

• ChemBase ID: 6245
• Molecular Formular: C13H16N2O7S
• Molecular Mass: 344.34034
• Monoisotopic Mass: 344.06782186
• SMILES: C(=O)[C@H]([C@H](C(=O)O)CNS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])CC
• Canonical SMILES: CC[C@@H]([C@H](C(=O)O)CNS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])C=O
• InChI: InChI=1S/C13H16N2O7S/c1-2-9(8-16)12(13(17)18)7-14-23(21,22)11-5-3-10(4-6-11)15(19)20/h3-6,8-9,12,14H,2,7H2,1H3,(H,17,18)/t9-,12-/m1/s1
• InChIKey: JPQYVEFTAZEPOD-BXKDBHETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-formyl-2-(4-nitrobenzenesulfonamidomethyl)pentanoic acid
• IUPAC Traditional name: (2S,3S)-3-formyl-2-(4-nitrobenzenesulfonamidomethyl)pentanoic acid
• Synonyms: (2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID

Database IDs

• PubChem SID: 99445112; 160969670
• PubChem CID: 6323527

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1245697
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.3936622
• LogD (pH = 7.4): -2.5060952
• Log P: 0.9541848
• Molar Refractivity: 80.3123 cm^3
• Polarizability: 31.19106 Å^3
• Polar Surface Area: 146.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.59
• LOG S: -3.44
• Solubility (Water): 1.25e-01 g/l

DETAILS

DrugBank - DB08641

Drug information: experimental