Molecule ID: 71464604

IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid

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

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

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

InChI: InChI=1S/C21H30N4O8/c1-10(2)17(25-18(29)11(3)22)20(31)23-14(9-16(27)28)19(30)24-15(21(32)33)8-12-4-6-13(26)7-5-12/h4-7,10-11,14-15,17,26H,8-9,22H2,1-3H3,(H,23,31)(H,24,30)(H,25,29)(H,27,28)(H,32,33)/t11-,14-,15-,17-/m0/s1

Molecular Properties:
- Polar Surface Area: 208.0 Ų
- LogP: -4.4