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

• ChemBase ID: 294380
• Molecular Formular: C8H15NO5
• Molecular Mass: 205.2084
• Monoisotopic Mass: 205.09502259
• SMILES: C(C(NC(=O)OC(C)(C)C)C(=O)O)O
• Canonical SMILES: OCC(C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H15NO5/c1-8(2,3)14-7(13)9-5(4-10)6(11)12/h5,10H,4H2,1-3H3,(H,9,13)(H,11,12)
• InChIKey: FHOAKXBXYSJBGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3262-72-4
• MDL Number: MFCD00037243
• PubChem SID: 180679911
• PubChem CID: 294907

CALCULATED PROPERTIES

• Acid pKa: 3.7772732
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8576726
• LogD (pH = 7.4): -3.4061964
• Log P: -0.1335239
• Molar Refractivity: 46.914 cm^3
• Polarizability: 18.691622 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%