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

• ChemBase ID: 207197
• Molecular Formular: C16H29N3O4S
• Molecular Mass: 359.48416
• Monoisotopic Mass: 359.18787742
• SMILES: N(C(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1)[C@@H](C(=O)O)C(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](C(=O)O)C(C)C)N
• InChI: InChI=1S/C16H29N3O4S/c1-10(2)13(16(22)23)18-14(20)11-4-7-19(8-5-11)15(21)12(17)6-9-24-3/h10-13H,4-9,17H2,1-3H3,(H,18,20)(H,22,23)/t12-,13+/m0/s1
• InChIKey: NEJVSCGIBKIHKH-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263107
• PubChem CID: 1778343

CALCULATED PROPERTIES

• Acid pKa: 3.5755723
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1289768
• LogD (pH = 7.4): -2.162592
• Log P: -2.1271608
• Molar Refractivity: 93.8765 cm^3
• Polarizability: 37.04365 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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