(2R)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-N-[(2-methoxyphenyl)methyl]propanamide

• ChemBase ID: 205839
• Molecular Formular: C22H34N4O4S
• Molecular Mass: 450.59476
• Monoisotopic Mass: 450.23007659
• SMILES: N1(C(=O)[C@@H](N)CCSC)CCC(C(=O)N[C@@H](C(=O)NCc2c(OC)cccc2)C)CC1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](C(=O)NCc1ccccc1OC)C)N
• InChI: InChI=1S/C22H34N4O4S/c1-15(20(27)24-14-17-6-4-5-7-19(17)30-2)25-21(28)16-8-11-26(12-9-16)22(29)18(23)10-13-31-3/h4-7,15-16,18H,8-14,23H2,1-3H3,(H,24,27)(H,25,28)/t15-,18+/m1/s1
• InChIKey: VOGUXYYEECPXQO-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-N-[(2-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: (2R)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-N-[(2-methoxyphenyl)methyl]propanamide

Database IDs

• PubChem SID: 164261749
• PubChem CID: 16401461

CALCULATED PROPERTIES

• Acid pKa: 12.718686
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.4326243
• LogD (pH = 7.4): -0.8118192
• Log P: 0.23325354
• Molar Refractivity: 122.6756 cm^3
• Polarizability: 47.971115 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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