2,6-bis(carbamoylamino)hexanoic acid

• ChemBase ID: 239269
• Molecular Formular: C8H16N4O4
• Molecular Mass: 232.23704
• Monoisotopic Mass: 232.11715501
• SMILES: C(=O)(NC(C(=O)O)CCCCNC(=O)N)N
• Canonical SMILES: NC(=O)NCCCCC(C(=O)O)NC(=O)N
• InChI: InChI=1S/C8H16N4O4/c9-7(15)11-4-2-1-3-5(6(13)14)12-8(10)16/h5H,1-4H2,(H,13,14)(H3,9,11,15)(H3,10,12,16)
• InChIKey: MIKBDBZLKXLZTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(carbamoylamino)hexanoic acid
• IUPAC Traditional name: 2,6-bis(carbamoylamino)hexanoic acid
• Synonyms: 2,6-bis[(aminocarbonyl)amino]hexanoic acid

Database IDs

• MDL Number: MFCD06357910
• PubChem SID: 164295179
• PubChem CID: 4868353

CALCULATED PROPERTIES

• Acid pKa: 3.888146
• H Acceptors: 4
• H Donor: 5
• LogD (pH = 5.5): -3.357134
• LogD (pH = 7.4): -4.959686
• Log P: -1.7400099
• Molar Refractivity: 54.0505 cm^3
• Polarizability: 20.903482 Å^3
• Polar Surface Area: 147.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.767

Product Information

• Purity: 95%