(2S)-2-{[(benzoyloxy)methyl]amino}-3-methylpentanoic acid

• ChemBase ID: 288417
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: [C@H](NCOC(=O)c1ccccc1)(C(C)CC)C(=O)O
• Canonical SMILES: CCC([C@@H](C(=O)O)NCOC(=O)c1ccccc1)C
• InChI: InChI=1S/C14H19NO4/c1-3-10(2)12(13(16)17)15-9-19-14(18)11-7-5-4-6-8-11/h4-8,10,12,15H,3,9H2,1-2H3,(H,16,17)/t10?,12-/m0/s1
• InChIKey: QCCMGOSOTICHPN-KFJBMODSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzoyloxy)methyl]amino}-3-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-{[(benzoyloxy)methyl]amino}-3-methylpentanoic acid
• Synonyms: Cbz-L-Isoleucine

Database IDs

• CAS Number: 3160-59-6
• PubChem SID: 180673948
• PubChem CID: 71775232

CALCULATED PROPERTIES

• Acid pKa: 4.15823
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5156049
• LogD (pH = 7.4): -0.097251415
• Log P: 2.7192886
• Molar Refractivity: 69.7923 cm^3
• Polarizability: 27.85144 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%