2-(ethylcarbamoyl)acetic acid

• ChemBase ID: 248838
• Molecular Formular: C5H9NO3
• Molecular Mass: 131.12986
• Monoisotopic Mass: 131.05824315
• SMILES: C(C(=O)NCC)C(=O)O
• Canonical SMILES: CCNC(=O)CC(=O)O
• InChI: InChI=1S/C5H9NO3/c1-2-6-4(7)3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
• InChIKey: USHWNTZTUAQDFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylcarbamoyl)acetic acid
• IUPAC Traditional name: 2-(ethylcarbamoyl)acetic acid
• Synonyms: 2-(ethylcarbamoyl)acetic acid

Database IDs

• MDL Number: MFCD06208556
• PubChem SID: 164304748
• PubChem CID: 13151023

CALCULATED PROPERTIES

• Acid pKa: 4.0318537
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0365002
• LogD (pH = 7.4): -3.698091
• Log P: -0.5575759
• Molar Refractivity: 30.4553 cm^3
• Polarizability: 11.793255 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): -0.378

Product Information

• Purity: 95%