Molecule ID: 91666331

IUPAC Name: (2S,3S)-2-[[(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoyl]amino]-3-methylpentanoate

Description: The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of dapdiamide B; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a dapdiamide B.

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

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

InChI: InChI=1S/C13H22N4O5/c1-3-7(2)11(13(21)22)17-12(20)8(14)6-16-10(19)5-4-9(15)18/h4-5,7-8,11H,3,6,14H2,1-2H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/b5-4+/t7-,8-,11-/m0/s1

Molecular Properties:
- Polar Surface Area: 169.0 Ų
- LogP: -3.2