4-[[2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C30H31NO8S — CID 4131449

About 4-[[2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

4-[[2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 4131449) has the molecular formula C30H31NO8S and a molecular weight of 565.64 g/mol. Its IUPAC name is 4-[[2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 4131449
• Molecular Formula: C30H31NO8S
• Molecular Weight: 565.64 g/mol
• Exact Mass: 565.18
• IUPAC Name: 4-[[2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: CC1C(CSc2ccc(C(=O)O)cc2)OC(c2cccc(NC(=O)CCC(=O)O)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C30H31NO8S/c1-18-25(17-40-24-11-9-21(10-12-24)29(36)37)38-30(39-28(18)20-7-5-19(16-32)6-8-20)22-3-2-4-23(15-22)31-26(33)13-14-27(34)35/h2-12,15,18,25,28,30,32H,13-14,16-17H2,1H3,(H,31,33)(H,34,35)(H,36,37)
• InChIKey: MRMKVSUGZGATNZ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 142.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.64
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 4-[[2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 4131449) is 4-[[2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

What is the SMILES notation for 4-[[2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 4-[[2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is CC1C(CSc2ccc(C(=O)O)cc2)OC(c2cccc(NC(=O)CCC(=O)O)c2)OC1c1ccc(CO)cc1.

What is the InChIKey of 4-[[2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The InChIKey is MRMKVSUGZGATNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO8S/c1-18-25(17-40-24-11-9-21(10-12-24)29(36)37)38-30(39-28(18)20-7-5-19(16-32)6-8-20)22-3-2-4-23(15-22)31-26(33)13-14-27(34)35/h2-12,15,18,25,28,30,32H,13-14,16-17H2,1H3,(H,31,33)(H,34,35)(H,36,37).

What are the key properties of 4-[[2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

4-[[2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 565.64 g/mol, XLogP of 5.26, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 4131449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).