4-(methylsulfanyl)-2-[(3-nitrophenyl)formamido]butanoic acid

• ChemBase ID: 234042
• Molecular Formular: C12H14N2O5S
• Molecular Mass: 298.31496
• Monoisotopic Mass: 298.06234256
• SMILES: [N+](=O)(c1cc(C(=O)NC(C(=O)O)CCSC)ccc1)[O-]
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H14N2O5S/c1-20-6-5-10(12(16)17)13-11(15)8-3-2-4-9(7-8)14(18)19/h2-4,7,10H,5-6H2,1H3,(H,13,15)(H,16,17)
• InChIKey: QXXOOFQUSPEKGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-2-[(3-nitrophenyl)formamido]butanoic acid
• IUPAC Traditional name: 4-(methylsulfanyl)-2-[(3-nitrophenyl)formamido]butanoic acid
• Synonyms: 4-(methylthio)-2-[(3-nitrobenzoyl)amino]butanoic acid

Database IDs

• CAS Number: 65084-34-6
• MDL Number: MFCD04614648
• PubChem SID: 164289952
• PubChem CID: 3768054

CALCULATED PROPERTIES

• Acid pKa: 2.9517143
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8206992
• LogD (pH = 7.4): -1.7943336
• Log P: 1.6857224
• Molar Refractivity: 75.025 cm^3
• Polarizability: 27.944645 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.506

Product Information

• Purity: 95%