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

C36H35NO8S — CID 4051125

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

4-[[2-[4-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 4051125) has the molecular formula C36H35NO8S and a molecular weight of 641.74 g/mol. Its IUPAC name is 4-[[2-[4-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 4051125
• Molecular Formula: C36H35NO8S
• Molecular Weight: 641.74 g/mol
• Exact Mass: 641.21
• IUPAC Name: 4-[[2-[4-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: O=C(O)CCC(=O)NCc1cccc(-c2ccc(C3OC(CSc4ccc(C(=O)O)cc4)CC(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C36H35NO8S/c38-21-23-4-6-26(7-5-23)32-19-30(22-46-31-14-12-27(13-15-31)35(42)43)44-36(45-32)28-10-8-25(9-11-28)29-3-1-2-24(18-29)20-37-33(39)16-17-34(40)41/h1-15,18,30,32,36,38H,16-17,19-22H2,(H,37,39)(H,40,41)(H,42,43)
• InChIKey: VOFYUBIVCDGMHW-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 142.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.74
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[4-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 4051125) is 4-[[2-[4-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

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

The canonical SMILES for 4-[[2-[4-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is O=C(O)CCC(=O)NCc1cccc(-c2ccc(C3OC(CSc4ccc(C(=O)O)cc4)CC(c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is VOFYUBIVCDGMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35NO8S/c38-21-23-4-6-26(7-5-23)32-19-30(22-46-31-14-12-27(13-15-31)35(42)43)44-36(45-32)28-10-8-25(9-11-28)29-3-1-2-24(18-29)20-37-33(39)16-17-34(40)41/h1-15,18,30,32,36,38H,16-17,19-22H2,(H,37,39)(H,40,41)(H,42,43).

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

4-[[2-[4-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 641.74 g/mol, XLogP of 6.36, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 4051125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).