Molecule ID: 45379389

IUPAC Name: (2S)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylpentanoic acid

Description: The molecule is a member of the family of dapdiamides consisting of alanylleucine, in which one of the methyl hydrogens of alanine is replaced by a fumaramoyl group. It is a dapdiamide, an enamide, a primary carboxamide and a secondary carboxamide. It is a tautomer of a dapdiamide C zwitterion.

SMILES: CC(C)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][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/c1-7(2)5-9(13(21)22)17-12(20)8(14)6-16-11(19)4-3-10(15)18/h3-4,7-9H,5-6,14H2,1-2H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/b4-3+/t8-,9-/m0/s1

Molecular Properties:
- Polar Surface Area: 165.0 Ų
- LogP: -3.4