6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid

• ChemBase ID: 200423
• Molecular Formular: C10H17NO3S
• Molecular Mass: 231.31188
• Monoisotopic Mass: 231.09291441
• SMILES: N1(C(=O)CCS)C(C(=O)O)CCCC1C
• Canonical SMILES: SCCC(=O)N1C(C)CCCC1C(=O)O
• InChI: InChI=1S/C10H17NO3S/c1-7-3-2-4-8(10(13)14)11(7)9(12)5-6-15/h7-8,15H,2-6H2,1H3,(H,13,14)
• InChIKey: UHIOKYGCFGNNCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid
• Synonyms: 1-(3-mercaptopropanoyl)-6-methylpiperidine-2-carboxylic acid

Database IDs

• CAS Number: 174909-66-1
• MDL Number: MFCD00564081
• PubChem SID: 164256333
• PubChem CID: 2834684

CALCULATED PROPERTIES

• Acid pKa: 4.089682
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.37852862
• LogD (pH = 7.4): -2.0610843
• Log P: 1.0450786
• Molar Refractivity: 59.0802 cm^3
• Polarizability: 23.25064 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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