(2R,3S)-2-{[(tert-butoxy)carbonyl]amino}-3-hydroxy-4-methylpentanoic acid

• ChemBase ID: 39160
• Molecular Formular: C11H21NO5
• Molecular Mass: 247.28814
• Monoisotopic Mass: 247.14197278
• SMILES: [C@@H]([C@H](C(C)C)O)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]([C@H](C(C)C)O)C(=O)O
• InChI: InChI=1S/C11H21NO5/c1-6(2)8(13)7(9(14)15)12-10(16)17-11(3,4)5/h6-8,13H,1-5H3,(H,12,16)(H,14,15)/t7-,8+/m1/s1
• InChIKey: ISRKGGQOVLQWDW-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-2-{[(tert-butoxy)carbonyl]amino}-3-hydroxy-4-methylpentanoic acid
• IUPAC Traditional name: (2R,3S)-2-[(tert-butoxycarbonyl)amino]-3-hydroxy-4-methylpentanoic acid
• Synonyms: Boc-(2R,3S)-2-amino-3-hydroxy-4-methylpentanoic acid

Database IDs

• MDL Number: MFCD02682582
• PubChem SID: 161002467
• PubChem CID: 46737412

CALCULATED PROPERTIES

• Acid pKa: 4.0012617
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.33772424
• LogD (pH = 7.4): -1.9877998
• Log P: 1.1705463
• Molar Refractivity: 60.3284 cm^3
• Polarizability: 24.14089 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false