(3S,4S)-3-{[(tert-butoxy)carbonyl]amino}-4-methylhexanoic acid

• ChemBase ID: 39373
• Molecular Formular: C12H23NO4
• Molecular Mass: 245.31532
• Monoisotopic Mass: 245.16270822
• SMILES: CC[C@@H]([C@H](CC(=O)O)NC(=O)OC(C)(C)C)C
• Canonical SMILES: CC[C@@H]([C@@H](NC(=O)OC(C)(C)C)CC(=O)O)C
• InChI: InChI=1S/C12H23NO4/c1-6-8(2)9(7-10(14)15)13-11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,16)(H,14,15)/t8-,9-/m0/s1
• InChIKey: CMRZYYUYDQRCEO-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-{[(tert-butoxy)carbonyl]amino}-4-methylhexanoic acid
• IUPAC Traditional name: (3S,4S)-3-[(tert-butoxycarbonyl)amino]-4-methylhexanoic acid
• Synonyms: Boc-L-beta-homoisoleucine

Database IDs

• MDL Number: MFCD01076254
• PubChem SID: 161002680
• PubChem CID: 12967944

CALCULATED PROPERTIES

• Acid pKa: 4.706351
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.472655
• LogD (pH = 7.4): -0.3050914
• Log P: 2.3302734
• Molar Refractivity: 63.5912 cm^3
• Polarizability: 25.295286 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false