Molecule ID: 25201296

IUPAC Name: (2R)-2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoate

Description: The molecule is conjugate base of N-[(R)-pantothenoyl]-L-cysteine. It has a role as a human metabolite. It is a conjugate base of a N-[(R)-pantothenoyl]-L-cysteine.

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

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

InChI: InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/p-1/t7-,9-/m0/s1

Molecular Properties:
- Polar Surface Area: 140.0 Ų
- LogP: -0.8