(2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)propanoic acid

• ChemBase ID: 201577
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C14H17N3O3/c1-9(13(18)19)17-14(20)15-7-6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,16H,6-7H2,1H3,(H,18,19)(H2,15,17,20)/t9-/m0/s1
• InChIKey: FIPUFHZPLIUBJJ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)propanoic acid
• IUPAC Traditional name: (2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)propanoic acid

Database IDs

• PubChem SID: 164257487
• PubChem CID: 1760435

CALCULATED PROPERTIES

• Log P: 1.2421621
• Acid pKa: 3.9922025
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -0.27480754
• LogD (pH = 7.4): -1.9213634
• Molar Refractivity: 73.9686 cm^3
• Polarizability: 29.433218 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds