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

• ChemBase ID: 207464
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)C1CCN(C(=O)CN)CC1)C(=O)O
• Canonical SMILES: NCC(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H24N4O4/c20-10-17(24)23-7-5-12(6-8-23)18(25)22-16(19(26)27)9-13-11-21-15-4-2-1-3-14(13)15/h1-4,11-12,16,21H,5-10,20H2,(H,22,25)(H,26,27)/t16-/m0/s1
• InChIKey: HSSIKNKSOUUQNX-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263374
• PubChem CID: 1779822

CALCULATED PROPERTIES

• Acid pKa: 3.6423295
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.4813333
• LogD (pH = 7.4): -2.5449805
• Log P: -2.480005
• Molar Refractivity: 99.0038 cm^3
• Polarizability: 39.520462 Å^3
• Polar Surface Area: 128.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds