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

• ChemBase ID: 39172
• Molecular Formular: C10H19NO5
• Molecular Mass: 233.26156
• Monoisotopic Mass: 233.12632271
• SMILES: C(OC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C
• Canonical SMILES: CCOC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO5/c1-5-15-6-7(8(12)13)11-9(14)16-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m0/s1
• InChIKey: KNBDVSSESAKBJM-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-ethoxypropanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-ethoxypropanoic acid
• Synonyms: Boc-(S)-2-amino-3-ethoxypropionic acid

Database IDs

• CAS Number: 104839-00-1
• MDL Number: MFCD06797558
• PubChem SID: 161002479
• PubChem CID: 15058451

CALCULATED PROPERTIES

• Acid pKa: 3.9389808
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.70173585
• LogD (pH = 7.4): -2.326606
• Log P: 0.86641055
• Molar Refractivity: 56.4138 cm^3
• Polarizability: 22.387972 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false