4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioylsulfanyl]butanoic acid

• ChemBase ID: 194628
• Molecular Formular: C16H18N2O4S2
• Molecular Mass: 366.45512
• Monoisotopic Mass: 366.07079907
• SMILES: n12c([C@@H]3CN(C(=S)SC(=O)CCC(=O)O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(SC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CCC(=O)O
• InChI: InChI=1S/C16H18N2O4S2/c19-13-3-1-2-12-11-6-10(8-18(12)13)7-17(9-11)16(23)24-15(22)5-4-14(20)21/h1-3,10-11H,4-9H2,(H,20,21)
• InChIKey: DGVVVAKDZUPXEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylsulfanyl]butanoic acid
• IUPAC Traditional name: 4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylsulfanyl]butanoic acid

Database IDs

• PubChem SID: 164250538
• PubChem CID: 1748273

CALCULATED PROPERTIES

• Acid pKa: 4.10012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5412889
• LogD (pH = 7.4): -2.226524
• Log P: 0.87233996
• Molar Refractivity: 98.1145 cm^3
• Polarizability: 37.05715 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds