3-formamido-N-{2-[(2-methylpropanoyl)sulfanyl]ethyl}propanamide

• ChemBase ID: 127885
• Molecular Formular: C10H18N2O3S
• Molecular Mass: 246.32652
• Monoisotopic Mass: 246.10381345
• SMILES: CC(C)C(=O)SCCNC(=O)CCNC=O
• Canonical SMILES: O=CNCCC(=O)NCCSC(=O)C(C)C
• InChI: InChI=1S/C10H18N2O3S/c1-8(2)10(15)16-6-5-12-9(14)3-4-11-7-13/h7-8H,3-6H2,1-2H3,(H,11,13)(H,12,14)
• InChIKey: QEQYQVPIBFLQRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formamido-N-{2-[(2-methylpropanoyl)sulfanyl]ethyl}propanamide
• IUPAC Traditional name: 3-formamido-N-{2-[(2-methylpropanoyl)sulfanyl]ethyl}propanamide
• Synonyms: Isobutyryl-coenzyme A; Isobutyryl-CoA

Database IDs

• CAS Number: 15621-60-0
• PubChem SID: 162222202
• PubChem CID: 71308224; 808
• MeSH Name: Isobutyryl-coenzyme+A
• Wikipedia Title: Isobutyryl-CoA

CALCULATED PROPERTIES

• Acid pKa: 15.233234
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.23409219
• LogD (pH = 7.4): -0.23409188
• Log P: -0.23409186
• Molar Refractivity: 63.5191 cm^3
• Polarizability: 24.799232 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true