(2R)-2-{[(tert-butoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 38565
• Molecular Formular: C9H17NO4
• Molecular Mass: 203.23558
• Monoisotopic Mass: 203.11575803
• SMILES: [C@@H](CC)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: CC[C@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17NO4/c1-5-6(7(11)12)10-8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/m1/s1
• InChIKey: PNFVIPIQXAIUAY-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]butanoic acid
• Synonyms: Boc-D-Abu-OH

Database IDs

• CAS Number: 45121-22-0
• MDL Number: MFCD00270335
• PubChem SID: 161001872
• PubChem CID: 2755936

CALCULATED PROPERTIES

• Acid pKa: 4.0679903
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.008416043
• LogD (pH = 7.4): -1.6828755
• Log P: 1.4359084
• Molar Refractivity: 49.8943 cm^3
• Polarizability: 19.816086 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false