(4S)-4-{[(tert-butoxy)carbonyl]amino}-5-methoxy-5-oxopentanoic acid

• ChemBase ID: 69464
• Molecular Formular: C11H19NO6
• Molecular Mass: 261.27166
• Monoisotopic Mass: 261.12123733
• SMILES: C(=O)(CC[C@@H](C(=O)OC)NC(=O)OC(C)(C)C)O
• Canonical SMILES: COC(=O)[C@@H](NC(=O)OC(C)(C)C)CCC(=O)O
• InChI: InChI=1S/C11H19NO6/c1-11(2,3)18-10(16)12-7(9(15)17-4)5-6-8(13)14/h7H,5-6H2,1-4H3,(H,12,16)(H,13,14)/t7-/m0/s1
• InChIKey: ZAYAFKXUQMTLPL-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-{[(tert-butoxy)carbonyl]amino}-5-methoxy-5-oxopentanoic acid
• IUPAC Traditional name: (4S)-4-[(tert-butoxycarbonyl)amino]-5-methoxy-5-oxopentanoic acid
• Synonyms: (S)-4-((tert-Butoxycarbonyl)amino)-5-methoxy-5-oxopentanoic acid

Database IDs

• CAS Number: 72086-72-7
• PubChem SID: 162035190
• PubChem CID: 7018754

CALCULATED PROPERTIES

• Acid pKa: 4.2653437
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.55092055
• LogD (pH = 7.4): -2.2818215
• Log P: 0.70612943
• Molar Refractivity: 60.9298 cm^3
• Polarizability: 24.361143 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%