(2R)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid

• ChemBase ID: 204036
• Molecular Formular: C20H29N3O4S
• Molecular Mass: 407.52696
• Monoisotopic Mass: 407.18787742
• SMILES: N1(C(=O)[C@@H](N)CCSC)CCC(C(=O)N[C@@H](C(=O)O)Cc2ccccc2)CC1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](C(=O)O)Cc1ccccc1)N
• InChI: InChI=1S/C20H29N3O4S/c1-28-12-9-16(21)19(25)23-10-7-15(8-11-23)18(24)22-17(20(26)27)13-14-5-3-2-4-6-14/h2-6,15-17H,7-13,21H2,1H3,(H,22,24)(H,26,27)/t16-,17+/m0/s1
• InChIKey: FBFGCSDBPIXNCH-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2R)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164259946
• PubChem CID: 7091642

CALCULATED PROPERTIES

• Acid pKa: 3.5605257
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3600407
• LogD (pH = 7.4): -1.3937982
• Log P: -1.3583231
• Molar Refractivity: 109.4999 cm^3
• Polarizability: 42.920338 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-Phe
• Classification: Derivatives & analogs of Natural Compounds