3-methyl-2-pentanamido-3-sulfanylbutanoic acid

• ChemBase ID: 179421
• Molecular Formular: C10H19NO3S
• Molecular Mass: 233.32776
• Monoisotopic Mass: 233.10856447
• SMILES: N(C(=O)CCCC)C(C(S)(C)C)C(=O)O
• Canonical SMILES: CCCCC(=O)NC(C(S)(C)C)C(=O)O
• InChI: InChI=1S/C10H19NO3S/c1-4-5-6-7(12)11-8(9(13)14)10(2,3)15/h8,15H,4-6H2,1-3H3,(H,11,12)(H,13,14)
• InChIKey: FGMVPOBFLRJGJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-pentanamido-3-sulfanylbutanoic acid
• IUPAC Traditional name: 3-methyl-2-pentanamido-3-sulfanylbutanoic acid
• Synonyms: N-valeryl-D,L-penicillamine

Database IDs

• PubChem SID: 164235331
• PubChem CID: 71752901

CALCULATED PROPERTIES

• Acid pKa: 4.2214026
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.22537693
• LogD (pH = 7.4): -1.4963703
• Log P: 1.5238637
• Molar Refractivity: 60.4977 cm^3
• Polarizability: 23.967014 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid