(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-chloropropanoic acid

• ChemBase ID: 38548
• Molecular Formular: C8H14ClNO4
• Molecular Mass: 223.65406
• Monoisotopic Mass: 223.06113561
• SMILES: C([C@@H](C(=O)O)NC(=O)OC(C)(C)C)Cl
• Canonical SMILES: ClC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H14ClNO4/c1-8(2,3)14-7(13)10-5(4-9)6(11)12/h5H,4H2,1-3H3,(H,10,13)(H,11,12)/t5-/m0/s1
• InChIKey: NMRCVEILBKVWIK-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-chloropropanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-chloropropanoic acid
• Synonyms: Boc-beta-Chloro-Ala-OH

Database IDs

• CAS Number: 71404-98-3
• MDL Number: MFCD00672318
• PubChem SID: 161001855
• PubChem CID: 7020770

CALCULATED PROPERTIES

• Acid pKa: 3.796986
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.48403862
• LogD (pH = 7.4): -2.0426977
• Log P: 1.2210679
• Molar Refractivity: 49.965 cm^3
• Polarizability: 19.916147 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