2-amino-3-(1H-indol-3-yl)propanamide; oxalic acid

• ChemBase ID: 55507
• Molecular Formular: C13H15N3O5
• Molecular Mass: 293.2753
• Monoisotopic Mass: 293.1011706
• SMILES: [nH]1c2ccccc2c(c1)CC(C(=O)N)N.O=C(O)C(=O)O
• Canonical SMILES: NC(=O)C(Cc1c[nH]c2c1cccc2)N.OC(=O)C(=O)O
• InChI: InChI=1S/C11H13N3O.C2H2O4/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10;3-1(4)2(5)6/h1-4,6,9,14H,5,12H2,(H2,13,15);(H,3,4)(H,5,6)
• InChIKey: QRBRVWGMSNBYMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(1H-indol-3-yl)propanamide; oxalic acid
• IUPAC Traditional name: oxalic acid; tryptophan amide
• Synonyms: Tryptophanamide oxalate

Database IDs

• CAS Number: 5022-65-1
• MDL Number: MFCD19442234
• PubChem SID: 162060270
• PubChem CID: 56604574

CALCULATED PROPERTIES

• Acid pKa: 15.949795
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.994071
• LogD (pH = 7.4): -0.2996021
• Log P: 0.36943445
• Molar Refractivity: 58.025 cm^3
• Polarizability: 23.807716 Å^3
• Polar Surface Area: 84.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false