(2S,3S)-2-{4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-ylformamido}-3-methylpentanoic acid

• ChemBase ID: 256084
• Molecular Formular: C16H23NO3S
• Molecular Mass: 309.42372
• Monoisotopic Mass: 309.1398646
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N[C@H](C(=O)O)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)c1cc2c(s1)CCCCC2)C
• InChI: InChI=1S/C16H23NO3S/c1-3-10(2)14(16(19)20)17-15(18)13-9-11-7-5-4-6-8-12(11)21-13/h9-10,14H,3-8H2,1-2H3,(H,17,18)(H,19,20)/t10-,14-/m0/s1
• InChIKey: DGFYSPFQNRFWPU-HZMBPMFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-{4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-ylformamido}-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3S)-2-{4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-ylformamido}-3-methylpentanoic acid
• Synonyms: (2S)-3-methyl-2-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)amino]pentanoic acid

Database IDs

• MDL Number: MFCD11505371
• PubChem SID: 164311994
• PubChem CID: 9402228

CALCULATED PROPERTIES

• Acid pKa: 4.351757
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1922524
• LogD (pH = 7.4): 1.4438016
• Log P: 4.3685174
• Molar Refractivity: 83.1194 cm^3
• Polarizability: 31.74917 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.389

Product Information

• Purity: 95%