Molecule ID: 71464678

IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Description: The molecule is a tetrapeptide composed of L-cysteine, L-methionine, L-threonine and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-cysteine, a L-methionine, a L-threonine and a L-tyrosine.

SMILES: CSCC[C@H](N=C(O)[C@@H](N)CS)C(O)=N[C@H](C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O

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

InChI: InChI=1S/C21H32N4O7S2/c1-11(26)17(25-19(29)15(7-8-34-2)23-18(28)14(22)10-33)20(30)24-16(21(31)32)9-12-3-5-13(27)6-4-12/h3-6,11,14-17,26-27,33H,7-10,22H2,1-2H3,(H,23,28)(H,24,30)(H,25,29)(H,31,32)/t11-,14+,15+,16+,17+/m1/s1

Molecular Properties:
- Polar Surface Area: 217.0 Ų
- LogP: -3.2