(2S)-2-({1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)-4-methylpentanoic acid hydrochloride

• ChemBase ID: 205421
• Molecular Formular: C23H33ClN4O4
• Molecular Mass: 464.98552
• Monoisotopic Mass: 464.21903324
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)CC(C)C)CC1)N.Cl
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1c[nH]c2c1cccc2)N)C.Cl
• InChI: InChI=1S/C23H32N4O4.ClH/c1-14(2)11-20(23(30)31)26-21(28)15-7-9-27(10-8-15)22(29)18(24)12-16-13-25-19-6-4-3-5-17(16)19;/h3-6,13-15,18,20,25H,7-12,24H2,1-2H3,(H,26,28)(H,30,31);1H/t18-,20-;/m0./s1
• InChIKey: SREQOHIXTDTKOX-MKSBGGEFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)-4-methylpentanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)-4-methylpentanoic acid hydrochloride

Database IDs

• PubChem SID: 164261331
• PubChem CID: 52993982

CALCULATED PROPERTIES

• Acid pKa: 3.640577
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.6576351
• LogD (pH = 7.4): -0.75224113
• Log P: -0.6573722
• Molar Refractivity: 117.1713 cm^3
• Polarizability: 46.877285 Å^3
• Polar Surface Area: 128.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds