(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoic acid

• ChemBase ID: 102886
• Molecular Formular: C11H21NO4
• Molecular Mass: 231.28874
• Monoisotopic Mass: 231.14705816
• SMILES: CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C11H21NO4/c1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t7?,8-/m0/s1
• InChIKey: QJCNLJWUIOIMMF-MQWKRIRWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoic acid
• Synonyms: N-(tert-Butoxycarbonyl)-L-isoleucine; Boc-Ile-OH; N-α-t-BOC-L-ISOLEUCINE

Database IDs

• CAS Number: 13139-16-7
• EC Number: 236-074-8
• PubChem SID: 162091234
• PubChem CID: 10421414

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 0.92185324
• LogD (pH = 7.4): -0.79152995
• Log P: 2.24545
• Molar Refractivity: 58.9669 cm^3
• Polarizability: 23.466265 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.194812
• H Acceptors: 3

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02104917

Hemihydrate
Crystalline