Molecule ID: 90658136

IUPAC Name: (2S)-2-amino-5-[[(1S)-1-carboxy-2-(2-methylidenecyclopropyl)ethyl]amino]-5-oxopentanoic acid

Description: The molecule is a diastereoisometic mixture containing (2S,4R)- and (2S,4S)-hypoglycin B. A metabolite of hypoglycin A found in unripe ackee fruit. It has a role as a phytotoxin and a plant metabolite. It contains a (2S,4R)-hypoglycin B and a (2S,4S)-hypoglycin B.

SMILES: C=C1CC1C[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=O)O

SELFIES: [C][=C][C][C][Ring1][Ring1][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/t7?,8-,9-/m0/s1

Molecular Properties:
- Polar Surface Area: 130.0 Ų
- LogP: -3.2