(2R)-2-[(Z)-(1-hydroxyethylidene)amino]-4-methylpentanoic acid

• ChemBase ID: 293813
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: CC(C)C[C@H](C(=O)O)/N=C(/C)\O
• Canonical SMILES: CC(C[C@H](C(=O)O)/N=C(\O)/C)C
• InChI: InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m1/s1
• InChIKey: WXNXCEHXYPACJF-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(Z)-(1-hydroxyethylidene)amino]-4-methylpentanoic acid
• IUPAC Traditional name: (2R)-2-[(Z)-(1-hydroxyethylidene)amino]-4-methylpentanoic acid
• Synonyms: N-Acetyl-D-leucine

Database IDs

• CAS Number: 19764-30-8
• MDL Number: MFCD00066069
• PubChem SID: 180679344
• PubChem CID: 1241420

CALCULATED PROPERTIES

• Acid pKa: 4.238482
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.026005823
• LogD (pH = 7.4): -2.7801466
• Log P: 1.3138496
• Molar Refractivity: 44.1364 cm^3
• Polarizability: 17.205603 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%