4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid

C28H30N2O7S — CID 6704413

About 4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid

4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid (PubChem CID 6704413) has the molecular formula C28H30N2O7S and a molecular weight of 538.62 g/mol. Its IUPAC name is 4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
• PubChem CID: 6704413
• Molecular Formula: C28H30N2O7S
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.18
• IUPAC Name: 4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
• SMILES: C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)CCC(=O)O)cc2)O[C@@H]1CSc1cccc[n+]1[O-]
• InChI: InChI=1S/C28H30N2O7S/c1-18-23(17-38-25-4-2-3-15-30(25)35)36-28(37-27(18)20-7-5-19(16-31)6-8-20)21-9-11-22(12-10-21)29-24(32)13-14-26(33)34/h2-12,15,18,23,27-28,31H,13-14,16-17H2,1H3,(H,29,32)(H,33,34)/t18-,23+,27?,28+/m0/s1
• InChIKey: QVIYJCRNLPEFJB-BKWXTEJTSA-N
• XLogP: 4.20
• TPSA: 132.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

The IUPAC name of 4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid (CID 6704413) is 4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

The canonical SMILES for 4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)CCC(=O)O)cc2)O[C@@H]1CSc1cccc[n+]1[O-].

What is the InChIKey of 4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

The InChIKey is QVIYJCRNLPEFJB-BKWXTEJTSA-N. The full InChI is InChI=1S/C28H30N2O7S/c1-18-23(17-38-25-4-2-3-15-30(25)35)36-28(37-27(18)20-7-5-19(16-31)6-8-20)21-9-11-22(12-10-21)29-24(32)13-14-26(33)34/h2-12,15,18,23,27-28,31H,13-14,16-17H2,1H3,(H,29,32)(H,33,34)/t18-,23+,27?,28+/m0/s1.

What are the key properties of 4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid has a molecular weight of 538.62 g/mol, XLogP of 4.20, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 6704413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).