Molecule ID: 988

IUPAC Name: 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid

Description: The molecule is a member of the class of pantothenic acids that is an amide formed from pantoic acid and beta-alanine. It has a role as a plant metabolite. It is a conjugate acid of a pantothenate.

SMILES: CC(C)(CO)C(O)C(O)=NCCC(=O)O

SELFIES: [C][C][Branch1][C][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)

Molecular Properties:
- Polar Surface Area: 107.0 Ų
- LogP: -1.1