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

• ChemBase ID: 39164
• Molecular Formular: C11H21NO5
• Molecular Mass: 247.28814
• Monoisotopic Mass: 247.14197278
• SMILES: [C@H]([C@@H](OCC)C)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: CCO[C@H]([C@@H](C(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C11H21NO5/c1-6-16-7(2)8(9(13)14)12-10(15)17-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t7-,8-/m0/s1
• InChIKey: IWSAURYTXKUSGI-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02682570
• PubChem SID: 161002471
• PubChem CID: 23595127

CALCULATED PROPERTIES

• Acid pKa: 4.001423
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.22513027
• LogD (pH = 7.4): -1.8752679
• Log P: 1.2829856
• Molar Refractivity: 60.8326 cm^3
• Polarizability: 24.20885 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