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

• ChemBase ID: 208505
• Molecular Formular: C17H31N3O4S
• Molecular Mass: 373.51074
• Monoisotopic Mass: 373.20352749
• SMILES: N(C(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1)[C@H](C(=O)O)C(CC)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](C(CC)C)C(=O)O)N
• InChI: InChI=1S/C17H31N3O4S/c1-4-11(2)14(17(23)24)19-15(21)12-5-8-20(9-6-12)16(22)13(18)7-10-25-3/h11-14H,4-10,18H2,1-3H3,(H,19,21)(H,23,24)/t11?,13-,14-/m0/s1
• InChIKey: OJIRHANHUPWVSD-VNXPTHQBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264415
• PubChem CID: 16402280

CALCULATED PROPERTIES

• Acid pKa: 3.6369336
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6848739
• LogD (pH = 7.4): -1.7178557
• Log P: -1.6826208
• Molar Refractivity: 98.4775 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

• Classification: Derivatives & analogs of Natural Compounds