N-(2-carbamoylethyl)butanediamide

• ChemBase ID: 270131
• Molecular Formular: C7H13N3O3
• Molecular Mass: 187.19642
• Monoisotopic Mass: 187.09569129
• SMILES: C(=O)(CCNC(=O)CCC(=O)N)N
• Canonical SMILES: O=C(CCC(=O)N)NCCC(=O)N
• InChI: InChI=1S/C7H13N3O3/c8-5(11)1-2-7(13)10-4-3-6(9)12/h1-4H2,(H2,8,11)(H2,9,12)(H,10,13)
• InChIKey: XCAGWKCVVGEHBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-carbamoylethyl)butanediamide
• IUPAC Traditional name: N-(2-carbamoylethyl)butanediamide
• Synonyms: N-(2-carbamoylethyl)butanediamide

Database IDs

• MDL Number: MFCD17167215
• PubChem SID: 164326041
• PubChem CID: 50989594

CALCULATED PROPERTIES

• Acid pKa: 15.373558
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.8806388
• LogD (pH = 7.4): -2.8806386
• Log P: -2.8806386
• Molar Refractivity: 44.6843 cm^3
• Polarizability: 17.3889 Å^3
• Polar Surface Area: 115.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.25

Product Information

• Purity: 95%