(2R)-2-[3-(5-bromo-1H-indol-1-yl)propanamido]-5-(carbamoylamino)pentanoic acid

• ChemBase ID: 223068
• Molecular Formular: C17H21BrN4O4
• Molecular Mass: 425.27704
• Monoisotopic Mass: 424.07461717
• SMILES: n1(c2c(cc1)cc(cc2)Br)CCC(=O)N[C@@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CCCNC(=O)N)CCn1ccc2c1ccc(c2)Br
• InChI: InChI=1S/C17H21BrN4O4/c18-12-3-4-14-11(10-12)5-8-22(14)9-6-15(23)21-13(16(24)25)2-1-7-20-17(19)26/h3-5,8,10,13H,1-2,6-7,9H2,(H,21,23)(H,24,25)(H3,19,20,26)/t13-/m1/s1
• InChIKey: WFUONICFBYYZQR-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[3-(5-bromo-1H-indol-1-yl)propanamido]-5-(carbamoylamino)pentanoic acid
• IUPAC Traditional name: (2R)-2-[3-(5-bromoindol-1-yl)propanamido]-5-(carbamoylamino)pentanoic acid

Database IDs

• PubChem SID: 164278978
• PubChem CID: 45490671

CALCULATED PROPERTIES

• Acid pKa: 3.921871
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.43287826
• LogD (pH = 7.4): -2.0504096
• Log P: 1.1517453
• Molar Refractivity: 98.5771 cm^3
• Polarizability: 39.026325 Å^3
• Polar Surface Area: 126.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds