(2R)-2-[3-(4-bromo-1H-indol-1-yl)propanamido]-5-(carbamoylamino)pentanoic acid

• ChemBase ID: 223180
• Molecular Formular: C17H21BrN4O4
• Molecular Mass: 425.27704
• Monoisotopic Mass: 424.07461717
• SMILES: c12ccn(c1cccc2Br)CCC(=O)N[C@@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CCCNC(=O)N)CCn1ccc2c1cccc2Br
• InChI: InChI=1S/C17H21BrN4O4/c18-12-3-1-5-14-11(12)6-9-22(14)10-7-15(23)21-13(16(24)25)4-2-8-20-17(19)26/h1,3,5-6,9,13H,2,4,7-8,10H2,(H,21,23)(H,24,25)(H3,19,20,26)/t13-/m1/s1
• InChIKey: PNLACOFCRVYEKU-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[3-(4-bromo-1H-indol-1-yl)propanamido]-5-(carbamoylamino)pentanoic acid
• IUPAC Traditional name: (2R)-2-[3-(4-bromoindol-1-yl)propanamido]-5-(carbamoylamino)pentanoic acid

Database IDs

• PubChem SID: 164279090
• PubChem CID: 49652039

CALCULATED PROPERTIES

• Acid pKa: 3.9271133
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.42782918
• LogD (pH = 7.4): -2.0476274
• Log P: 1.1517453
• Molar Refractivity: 98.5771 cm^3
• Polarizability: 39.03004 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