Molecule ID: 86583459

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

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

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

SELFIES: [C][C][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/C12H20N4O5/c1-6(2)10(12(20)21)16-11(19)7(13)5-15-9(18)4-3-8(14)17/h3-4,6-7,10H,5,13H2,1-2H3,(H2,14,17)(H,15,18)(H,16,19)(H,20,21)/b4-3+/t7-,10-/m0/s1

Molecular Properties:
- Polar Surface Area: 169.0 Ų
- LogP: -3.6