Molecule ID: 25245609

IUPAC Name: (2R)-2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonatooxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoate

Description: The molecule is trianion of N-[(R)-4-phosphopantothenoyl]-L-cysteine arising from deprotonation of carboxylic acid and phosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a N-[(R)-4-phosphopantothenoyl]-L-cysteine.

SMILES: CC(C)(COP(=O)(O)O)[C@@H](O)C([O-])=NCCC([O-])=N[C@@H](CS)C(=O)[O-]

SELFIES: [C][C][Branch1][C][C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/p-3/t7-,9-/m0/s1

Molecular Properties:
- Polar Surface Area: 192.0 Ų
- LogP: -2.0