(2S)-2-amino-5-methoxy-5-oxopentanoic acid

• ChemBase ID: 796836
• Molecular Formular: C6H11NO4
• Molecular Mass: 161.15584
• Monoisotopic Mass: 161.06880784
• SMILES: N[C@@H](CCC(=O)OC)C(=O)O
• Canonical SMILES: COC(=O)CC[C@@H](C(=O)O)N
• InChI: InChI=1S/C6H11NO4/c1-11-5(8)3-2-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1
• InChIKey: ZGEYCCHDTIDZAE-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-methoxy-5-oxopentanoic acid
• IUPAC Traditional name: (2S)-2-amino-5-methoxy-5-oxopentanoic acid
• Synonyms: L-GlutaMic acid 5-Methyl ester

Database IDs

• CAS Number: 1499-55-4

CALCULATED PROPERTIES

• Acid pKa: 2.0167131
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0484738
• LogD (pH = 7.4): -3.0514863
• Log P: -3.0484793
• Molar Refractivity: 36.0568 cm^3
• Polarizability: 14.725156 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%