2-(dimethylcarbamoyl)acetic acid

• ChemBase ID: 284160
• Molecular Formular: C5H9NO3
• Molecular Mass: 131.12986
• Monoisotopic Mass: 131.05824315
• SMILES: C(=O)(CC(=O)O)N(C)C
• Canonical SMILES: CN(C(=O)CC(=O)O)C
• InChI: InChI=1S/C5H9NO3/c1-6(2)4(7)3-5(8)9/h3H2,1-2H3,(H,8,9)
• InChIKey: AKDXGMLXZNIGBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06208070
• PubChem SID: 180669691
• PubChem CID: 13627061

CALCULATED PROPERTIES

• Acid pKa: 4.031743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.169738
• LogD (pH = 7.4): -3.8312883
• Log P: -0.69070774
• Molar Refractivity: 30.6034 cm^3
• Polarizability: 11.793255 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): -0.43

Product Information

• Purity: 95%