(2S)-2-({1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl}formamido)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 208634
• Molecular Formular: C22H30N4O4
• Molecular Mass: 414.498
• Monoisotopic Mass: 414.22670546
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)Cc2c[nH]c3c2cccc3)CC1)[C@@H](N)C(C)C
• Canonical SMILES: OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)C1CCN(CC1)C(=O)[C@H](C(C)C)N
• InChI: InChI=1S/C22H30N4O4/c1-13(2)19(23)21(28)26-9-7-14(8-10-26)20(27)25-18(22(29)30)11-15-12-24-17-6-4-3-5-16(15)17/h3-6,12-14,18-19,24H,7-11,23H2,1-2H3,(H,25,27)(H,29,30)/t18-,19-/m0/s1
• InChIKey: NWFUOMFAODURJA-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264544
• PubChem CID: 7093292

CALCULATED PROPERTIES

• Acid pKa: 3.6423376
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.0259987
• LogD (pH = 7.4): -1.0515388
• Log P: -1.0234829
• Molar Refractivity: 112.4933 cm^3
• Polarizability: 45.037228 Å^3
• Polar Surface Area: 128.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds