4-[(ethoxycarbonyl)amino]butanoic acid

• ChemBase ID: 51189
• Molecular Formular: C7H13NO4
• Molecular Mass: 175.18242
• Monoisotopic Mass: 175.0844579
• SMILES: C(=O)(NCCCC(=O)O)OCC
• Canonical SMILES: CCOC(=O)NCCCC(=O)O
• InChI: InChI=1S/C7H13NO4/c1-2-12-7(11)8-5-3-4-6(9)10/h2-5H2,1H3,(H,8,11)(H,9,10)
• InChIKey: OZJDUFODPCKINY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(ethoxycarbonyl)amino]butanoic acid
• IUPAC Traditional name: 4-[(ethoxycarbonyl)amino]butanoic acid
• Synonyms: 4-[(ethoxycarbonyl)amino]butanoic acid; N(Ethoxycarbonyl)-4-aminobutyric acid

Database IDs

• CAS Number: 4143-09-3
• MDL Number: MFCD00036915
• PubChem SID: 162055952
• PubChem CID: 20120480

CALCULATED PROPERTIES

• Acid pKa: 4.3674364
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9885626
• LogD (pH = 7.4): -2.7397454
• Log P: 0.17314407
• Molar Refractivity: 41.2738 cm^3
• Polarizability: 16.180851 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.584

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%