(4S)-4-[(E)-[(tert-butoxy)(hydroxy)methylidene]amino]-5-methoxy-5-oxopentanoic acid

• ChemBase ID: 289554
• Molecular Formular: C11H19NO6
• Molecular Mass: 261.27166
• Monoisotopic Mass: 261.12123733
• SMILES: CC(C)(C)O/C(=N/[C@@H](CCC(=O)O)C(=O)OC)/O
• Canonical SMILES: COC(=O)[C@@H](/N=C(/OC(C)(C)C)\O)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-[(E)-[(tert-butoxy)(hydroxy)methylidene]amino]-5-methoxy-5-oxopentanoic acid
• IUPAC Traditional name: (4S)-4-[(E)-[tert-butoxy(hydroxy)methylidene]amino]-5-methoxy-5-oxopentanoic acid
• Synonyms: Boc-Glu-OMe

Database IDs

• CAS Number: 72086-72-7
• MDL Number: MFCD00076931
• PubChem SID: 180675085
• PubChem CID: 7018754

CALCULATED PROPERTIES

• Acid pKa: 1.9210024
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.959013
• LogD (pH = 7.4): -4.9733524
• Log P: 1.4926668
• Molar Refractivity: 61.7204 cm^3
• Polarizability: 24.48812 Å^3
• Polar Surface Area: 105.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%