Molecule ID: 72715763

IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

Description: The molecule is a dipeptide composed of one N-acetyl-L-aspartic acid and two L-glutamic acid units joined in sequence. It is a conjugate acid of an Ac-Asp-Glu-Glu(4-).

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

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

InChI: InChI=1S/C16H23N3O11/c1-7(20)17-10(6-13(25)26)15(28)18-8(2-4-11(21)22)14(27)19-9(16(29)30)3-5-12(23)24/h8-10H,2-6H2,1H3,(H,17,20)(H,18,28)(H,19,27)(H,21,22)(H,23,24)(H,25,26)(H,29,30)/t8-,9-,10-/m0/s1

Molecular Properties:
- Polar Surface Area: 237.0 Ų
- LogP: -2.9