(2S)-2-{[(tert-butoxy)carbonyl]amino}-4,4-dimethylpentanoic acid

• ChemBase ID: 38556
• Molecular Formular: C12H23NO4
• Molecular Mass: 245.31532
• Monoisotopic Mass: 245.16270822
• SMILES: [C@H](CC(C)(C)C)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)CC(C)(C)C
• InChI: InChI=1S/C12H23NO4/c1-11(2,3)7-8(9(14)15)13-10(16)17-12(4,5)6/h8H,7H2,1-6H3,(H,13,16)(H,14,15)/t8-/m0/s1
• InChIKey: PUQVQDMFCAGQQB-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4,4-dimethylpentanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4,4-dimethylpentanoic acid
• Synonyms: Boc-beta-t-butyl-L-alanine

Database IDs

• CAS Number: 79777-82-5
• MDL Number: MFCD00237540
• PubChem SID: 161001863
• PubChem CID: 2755926

CALCULATED PROPERTIES

• Acid pKa: 4.2519045
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1978521
• LogD (pH = 7.4): -0.52993435
• Log P: 2.4675434
• Molar Refractivity: 63.519 cm^3
• Polarizability: 25.295286 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false