Molecule ID: 7650931

IUPAC Name: (2R)-2-[4-(1H-indol-3-yl)butanoylamino]-3-sulfanylpropanoic acid

Description: The molecule is an N-acyl-L-alpha-amino acid resulting from the formal condensation of the carboxy group of 4-(indol-3-yl)butanoic acid with the amino group of L-cysteine. It is a N-acyl-L-alpha-amino acid, a secondary carboxamide, a thiol and a member of indoles. It is a conjugate acid of a N-[4-(indol-3-yl)butanoyl]-L-cysteinate.

SMILES: O=C(O)[C@H](CS)N=C(O)CCCc1c[nH]c2ccccc12

SELFIES: [O][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][S][N][=C][Branch1][C][O][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]

InChI: InChI=1S/C15H18N2O3S/c18-14(17-13(9-21)15(19)20)7-3-4-10-8-16-12-6-2-1-5-11(10)12/h1-2,5-6,8,13,16,21H,3-4,7,9H2,(H,17,18)(H,19,20)/t13-/m0/s1

Molecular Properties:
- Polar Surface Area: 83.2 Ų
- LogP: 2.0