(4R)-4-{[(tert-butoxy)carbonyl]amino}-4-carbamoylbutanoic acid

• ChemBase ID: 287102
• Molecular Formular: C10H18N2O5
• Molecular Mass: 246.26032
• Monoisotopic Mass: 246.12157169
• SMILES: O=C(N)[C@@H](CCC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)CC[C@H](C(=O)N)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O5/c1-10(2,3)17-9(16)12-6(8(11)15)4-5-7(13)14/h6H,4-5H2,1-3H3,(H2,11,15)(H,12,16)(H,13,14)/t6-/m1/s1
• InChIKey: GMZBDBBBJXGPIH-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-{[(tert-butoxy)carbonyl]amino}-4-carbamoylbutanoic acid
• IUPAC Traditional name: (4R)-4-[(tert-butoxycarbonyl)amino]-4-carbamoylbutanoic acid
• Synonyms: Boc-D-Glu-NH2

Database IDs

• CAS Number: 55297-72-8
• PubChem SID: 180672633
• PubChem CID: 7015721

CALCULATED PROPERTIES

• Acid pKa: 4.3393993
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4344676
• LogD (pH = 7.4): -3.1806686
• Log P: -0.24670725
• Molar Refractivity: 57.9829 cm^3
• Polarizability: 22.953348 Å^3
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%