Molecule ID: 440304

IUPAC Name: (2R)-2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid

Description: The molecule is the N-[(R)-4-phosphopantothenoyl] derivative of L-cysteine. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a phosphonic acid and a N-[(R)-pantothenoyl]-L-cysteine. It is a conjugate acid of a N-[(R)-4-phosphonatopantothenoyl]-L-cysteinate(3-).

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][=N][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O]

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)/t7-,9-/m0/s1

Molecular Properties:
- Polar Surface Area: 184.0 Ų
- LogP: -2.5