(2S)-6-amino-2-[2-methyl-2-(thiophen-2-ylformamido)propanamido]hexanoic acid

• ChemBase ID: 551372
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: C(=O)(C(NC(=O)c1sccc1)(C)C)N[C@H](C(=O)O)CCCCN
• Canonical SMILES: NCCCC[C@@H](C(=O)O)NC(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C15H23N3O4S/c1-15(2,18-12(19)11-7-5-9-23-11)14(22)17-10(13(20)21)6-3-4-8-16/h5,7,9-10H,3-4,6,8,16H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)/t10-/m0/s1
• InChIKey: XWJSRCDKEAIQKR-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-amino-2-[2-methyl-2-(thiophen-2-ylformamido)propanamido]hexanoic acid
• IUPAC Traditional name: (2S)-6-amino-2-[2-methyl-2-(thiophen-2-ylformamido)propanamido]hexanoic acid
• Synonyms: (2S)-6-amino-2-({2-methyl-2-[(2-thienylcarbonyl)amino]propanoyl}amino)hexanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.836447
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.4987493
• LogD (pH = 7.4): -1.4917552
• Log P: -1.4915171
• Molar Refractivity: 86.8244 cm^3
• Polarizability: 33.600433 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -1.41
• LOG S: -1.8
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 9