Molecule ID: 7650930

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

Description: The molecule is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-[4-(indol-3-yl)butanoyl]-L-cysteine. The major species at pH 7.3. It is a conjugate base of a N-[4-(indol-3-yl)butanoyl]-L-cysteine.

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-1][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)/p-1/t13-/m0/s1

Molecular Properties:
- Polar Surface Area: 86.0 Ų
- LogP: 2.6