(2S)-4-carbamoyl-2-[(2R)-2-chloropropanamido]butanoic acid

• ChemBase ID: 291634
• Molecular Formular: C8H13ClN2O4
• Molecular Mass: 236.65282
• Monoisotopic Mass: 236.05638459
• SMILES: O=C(O)[C@@H](NC(=O)[C@H](Cl)C)CCC(=O)N
• Canonical SMILES: C[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)Cl
• InChI: InChI=1S/C8H13ClN2O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5+/m1/s1
• InChIKey: JAKFXLPGGKWCLJ-UHNVWZDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-carbamoyl-2-[(2R)-2-chloropropanamido]butanoic acid
• IUPAC Traditional name: (2S)-4-carbamoyl-2-[(2R)-2-chloropropanamido]butanoic acid
• Synonyms: (S)-5-Amino-2-((R)-2-chloropropanamido)-5-oxopentanoic acid

Database IDs

• CAS Number: 159141-33-0
• MDL Number: MFCD09701418
• PubChem SID: 180677165
• PubChem CID: 15225752

CALCULATED PROPERTIES

• Acid pKa: 3.7175896
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5956628
• LogD (pH = 7.4): -4.1121435
• Log P: -0.81385
• Molar Refractivity: 51.8008 cm^3
• Polarizability: 20.496014 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%