(2R)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-4-methylpentanoic acid

• ChemBase ID: 205683
• Molecular Formular: C17H31N3O4S
• Molecular Mass: 373.51074
• Monoisotopic Mass: 373.20352749
• SMILES: N1(C(=O)[C@@H](N)CCSC)CCC(C(=O)N[C@@H](C(=O)O)CC(C)C)CC1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](C(=O)O)CC(C)C)N
• InChI: InChI=1S/C17H31N3O4S/c1-11(2)10-14(17(23)24)19-15(21)12-4-7-20(8-5-12)16(22)13(18)6-9-25-3/h11-14H,4-10,18H2,1-3H3,(H,19,21)(H,23,24)/t13-,14+/m0/s1
• InChIKey: VKCFPASEIRYKAH-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-4-methylpentanoic acid
• IUPAC Traditional name: (2R)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-4-methylpentanoic acid

Database IDs

• PubChem SID: 164261593
• PubChem CID: 7092534

CALCULATED PROPERTIES

• Acid pKa: 3.640591
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7628573
• LogD (pH = 7.4): -1.7957985
• Log P: -1.7605761
• Molar Refractivity: 98.5545 cm^3
• Polarizability: 38.87614 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Met-X-d-Leu
• Classification: Derivatives & analogs of Natural Compounds