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

C37H37NO8S — CID 3527020

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

4-[[2-[3-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 3527020) has the molecular formula C37H37NO8S and a molecular weight of 655.77 g/mol. Its IUPAC name is 4-[[2-[3-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[3-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 3527020
• Molecular Formula: C37H37NO8S
• Molecular Weight: 655.77 g/mol
• Exact Mass: 655.22
• IUPAC Name: 4-[[2-[3-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: CC1C(CSc2ccc(C(=O)O)cc2)OC(c2cccc(-c3cccc(CNC(=O)CCC(=O)O)c3)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C37H37NO8S/c1-23-32(22-47-31-14-12-27(13-15-31)36(43)44)45-37(46-35(23)26-10-8-24(21-39)9-11-26)30-7-3-6-29(19-30)28-5-2-4-25(18-28)20-38-33(40)16-17-34(41)42/h2-15,18-19,23,32,35,37,39H,16-17,20-22H2,1H3,(H,38,40)(H,41,42)(H,43,44)
• InChIKey: OKTFCISWNAEVJX-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 142.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.77
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[3-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 3527020) is 4-[[2-[3-[3-[(3-carboxypropanoylamino)methyl]phenyl]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-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 4-[[2-[3-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is CC1C(CSc2ccc(C(=O)O)cc2)OC(c2cccc(-c3cccc(CNC(=O)CCC(=O)O)c3)c2)OC1c1ccc(CO)cc1.

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

The InChIKey is OKTFCISWNAEVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37NO8S/c1-23-32(22-47-31-14-12-27(13-15-31)36(43)44)45-37(46-35(23)26-10-8-24(21-39)9-11-26)30-7-3-6-29(19-30)28-5-2-4-25(18-28)20-38-33(40)16-17-34(41)42/h2-15,18-19,23,32,35,37,39H,16-17,20-22H2,1H3,(H,38,40)(H,41,42)(H,43,44).

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

4-[[2-[3-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 655.77 g/mol, XLogP of 6.61, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 3527020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).