2-(3-{[(methylsulfanyl)carbonyl]amino}adamantan-1-yl)acetic acid

• ChemBase ID: 58491
• Molecular Formular: C14H21NO3S
• Molecular Mass: 283.38644
• Monoisotopic Mass: 283.12421454
• SMILES: C1C2CC3(CC1CC(C3)(C2)NC(=O)SC)CC(=O)O
• Canonical SMILES: CSC(=O)NC12CC3CC(C1)CC(C2)(C3)CC(=O)O
• InChI: InChI=1S/C14H21NO3S/c1-19-12(18)15-14-5-9-2-10(6-14)4-13(3-9,8-14)7-11(16)17/h9-10H,2-8H2,1H3,(H,15,18)(H,16,17)
• InChIKey: JQOPKTCDTCLMEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[(methylsulfanyl)carbonyl]amino}adamantan-1-yl)acetic acid
• IUPAC Traditional name: (3-{[(methylsulfanyl)carbonyl]amino}adamantan-1-yl)acetic acid
• Synonyms: (3-{[(Methylthio)carbonyl]amino}-1-adamantyl)-acetic acid

Database IDs

• MDL Number: MFCD03105595
• PubChem SID: 162063254
• PubChem CID: 23009206

CALCULATED PROPERTIES

• Acid pKa: 4.4157133
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9659859
• LogD (pH = 7.4): -0.7927506
• Log P: 2.0830889
• Molar Refractivity: 73.6402 cm^3
• Polarizability: 29.190868 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false