(2S)-2-[2-(5-bromo-1H-indol-1-yl)acetamido]-5-(carbamoylamino)pentanoic acid

• ChemBase ID: 221317
• Molecular Formular: C16H19BrN4O4
• Molecular Mass: 411.25046
• Monoisotopic Mass: 410.05896711
• SMILES: n1(c2c(cc1)cc(cc2)Br)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(Cn1ccc2c1ccc(c2)Br)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C16H19BrN4O4/c17-11-3-4-13-10(8-11)5-7-21(13)9-14(22)20-12(15(23)24)2-1-6-19-16(18)25/h3-5,7-8,12H,1-2,6,9H2,(H,20,22)(H,23,24)(H3,18,19,25)/t12-/m0/s1
• InChIKey: ZDJKLBQVTJMZMS-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277227
• PubChem CID: 42507472

CALCULATED PROPERTIES

• Acid pKa: 3.9032953
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.6877876
• LogD (pH = 7.4): -2.2971532
• Log P: 0.9147325
• Molar Refractivity: 93.8777 cm^3
• Polarizability: 37.20627 Å^3
• Polar Surface Area: 126.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds