6-[carbamothioyl(5-carboxypentyl)amino]hexanoic acid

• ChemBase ID: 107033
• Molecular Formular: C13H24N2O4S
• Molecular Mass: 304.40566
• Monoisotopic Mass: 304.14567826
• SMILES: NC(=S)N(CCCCCC(=O)O)CCCCCC(=O)O
• Canonical SMILES: NC(=S)N(CCCCCC(=O)O)CCCCCC(=O)O
• InChI: InChI=1S/C13H24N2O4S/c14-13(20)15(9-5-1-3-7-11(16)17)10-6-2-4-8-12(18)19/h1-10H2,(H2,14,20)(H,16,17)(H,18,19)
• InChIKey: QCHJCCMSJWVHAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[carbamothioyl(5-carboxypentyl)amino]hexanoic acid
• IUPAC Traditional name: 6-[carbamothioyl(5-carboxypentyl)amino]hexanoic acid
• Synonyms: bis(omega-CARBOXYAMYL)THIOUREA

Database IDs

• PubChem SID: 162106064
• PubChem CID: 25021385

CALCULATED PROPERTIES

• Acid pKa: 4.589581
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.35033256
• LogD (pH = 7.4): -3.1832767
• Log P: 1.758977
• Molar Refractivity: 80.4089 cm^3
• Polarizability: 31.447012 Å^3
• Polar Surface Area: 103.86 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202296

MP Biomedicals Rare Chemical collection