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

• ChemBase ID: 207088
• Molecular Formular: C22H29ClN4O6
• Molecular Mass: 480.94186
• Monoisotopic Mass: 480.17756235
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)CCC(=O)O)CC1)N.Cl
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1c[nH]c2c1cccc2)N.Cl
• InChI: InChI=1S/C22H28N4O6.ClH/c23-16(11-14-12-24-17-4-2-1-3-15(14)17)21(30)26-9-7-13(8-10-26)20(29)25-18(22(31)32)5-6-19(27)28;/h1-4,12-13,16,18,24H,5-11,23H2,(H,25,29)(H,27,28)(H,31,32);1H/t16-,18-;/m0./s1
• InChIKey: SKWNYYHFYARGMH-AKXYIILFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262998
• PubChem CID: 52994016

CALCULATED PROPERTIES

• Acid pKa: 3.1784017
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -3.6769185
• LogD (pH = 7.4): -5.4619894
• Log P: -2.539404
• Molar Refractivity: 114.2881 cm^3
• Polarizability: 45.597538 Å^3
• Polar Surface Area: 165.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds