4-[(methoxycarbonyl)(methyl)amino]butanoic acid

• ChemBase ID: 270667
• Molecular Formular: C7H13NO4
• Molecular Mass: 175.18242
• Monoisotopic Mass: 175.0844579
• SMILES: C(=O)(N(CCCC(=O)O)C)OC
• Canonical SMILES: CN(C(=O)OC)CCCC(=O)O
• InChI: InChI=1S/C7H13NO4/c1-8(7(11)12-2)5-3-4-6(9)10/h3-5H2,1-2H3,(H,9,10)
• InChIKey: ITGQKWNOLNWCKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(methoxycarbonyl)(methyl)amino]butanoic acid
• IUPAC Traditional name: 4-[(methoxycarbonyl)(methyl)amino]butanoic acid
• Synonyms: 4-[(methoxycarbonyl)(methyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD11205651
• PubChem SID: 164326577
• PubChem CID: 18442970

CALCULATED PROPERTIES

• Acid pKa: 4.3674345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1216964
• LogD (pH = 7.4): -2.8728788
• Log P: 0.04001219
• Molar Refractivity: 41.4219 cm^3
• Polarizability: 16.180851 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.683

Product Information

• Purity: 95%