(2R)-3-(indol-3-yl)-2-[4-(4-phenylpiperidin-1-yl)benzenesulfonamido]propanoic acid

• ChemBase ID: 2186
• Molecular Formular: C28H29N3O4S
• Molecular Mass: 503.61256
• Monoisotopic Mass: 503.18787742
• SMILES: OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(cc1)N1CCC(CC1)c1ccccc1
• Canonical SMILES: OC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)N1CCC(CC1)c1ccccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H29N3O4S/c32-28(33)27(18-22-19-29-26-9-5-4-8-25(22)26)30-36(34,35)24-12-10-23(11-13-24)31-16-14-21(15-17-31)20-6-2-1-3-7-20/h1-13,19,21,27,29-30H,14-18H2,(H,32,33)/t27-/m1/s1
• InChIKey: ULOTXPTWJAUGGE-HHHXNRCGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(indol-3-yl)-2-[4-(4-phenylpiperidin-1-yl)benzenesulfonamido]propanoic acid
• IUPAC Traditional name: (2R)-3-(indol-3-yl)-2-[4-(4-phenylpiperidin-1-yl)benzenesulfonamido]propanoic acid
• Synonyms: 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid

Database IDs

• PubChem SID: 46506875; 160965639
• PubChem CID: 5288108

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.561903
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7886746
• LogD (pH = 7.4): 1.4215938
• Log P: 3.1722596
• Molar Refractivity: 139.1026 cm^3
• Polarizability: 55.24953 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 3.42
• LOG S: -5.65
• Solubility (Water): 1.14e-03 g/l

DETAILS

DrugBank - DB02449

Drug information: experimental