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

C31H33NO8S — CID 4604892

IUPAC4-[[2-[4-(4-carboxybutanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESCC1C(CSc2ccc(C(=O)O)cc2)OC(c2ccc(NC(=O)CCCC(=O)O)cc2)OC1c1ccc(CO)cc1
InChIInChI=1S/C31H33NO8S/c1-19-26(18-41-25-15-11-22(12-16-25)30(37)38)39-31(40-29(19)21-7-5-20(17-33)6-8-21)23-9-13-24(14-10-23)32-27(34)3-2-4-28(35)36/h5-16,19,26,29,31,33H,2-4,17-18H2,1H3,(H,32,34)(H,35,36)(H,37,38)
InChIKeyBBSPKNUXJOWEJB-UHFFFAOYSA-N
MW579.67 g/mol
LogP5.65
Rot. Bonds12

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

4-[[2-[4-(4-carboxybutanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 4604892) has the molecular formula C31H33NO8S and a molecular weight of 579.67 g/mol. Its IUPAC name is 4-[[2-[4-(4-carboxybutanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-(4-carboxybutanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
PubChem CID4604892
Molecular FormulaC31H33NO8S
Molecular Weight579.67 g/mol
Exact Mass579.19
IUPAC Name4-[[2-[4-(4-carboxybutanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESCC1C(CSc2ccc(C(=O)O)cc2)OC(c2ccc(NC(=O)CCCC(=O)O)cc2)OC1c1ccc(CO)cc1
InChIInChI=1S/C31H33NO8S/c1-19-26(18-41-25-15-11-22(12-16-25)30(37)38)39-31(40-29(19)21-7-5-20(17-33)6-8-21)23-9-13-24(14-10-23)32-27(34)3-2-4-28(35)36/h5-16,19,26,29,31,33H,2-4,17-18H2,1H3,(H,32,34)(H,35,36)(H,37,38)
InChIKeyBBSPKNUXJOWEJB-UHFFFAOYSA-N
XLogP5.65
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 5106076
4-[[2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4131449
4-[[2-(4-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 3675231
4-[[(2R,4R,5S,6S)-2-[4-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6705743
6-acetamido-N-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide
CID 4150194
4-[[(2R,4R,5S,6S)-2-[3-[3-[(4-carboxybutanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6690589
5-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6705514
4-[[(2S,4S,5R,6R)-2-[3-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6684755
4-[[(2R,4R,5S,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6690529
4-[[(2S,4S,5R,6R)-2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6704639
5-[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6705096
5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 3388030

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(4-carboxybutanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The IUPAC name of 4-[[2-[4-(4-carboxybutanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 4604892) is 4-[[2-[4-(4-carboxybutanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-[[2-[4-(4-carboxybutanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The canonical SMILES for 4-[[2-[4-(4-carboxybutanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is CC1C(CSc2ccc(C(=O)O)cc2)OC(c2ccc(NC(=O)CCCC(=O)O)cc2)OC1c1ccc(CO)cc1.
What is the InChIKey of 4-[[2-[4-(4-carboxybutanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The InChIKey is BBSPKNUXJOWEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO8S/c1-19-26(18-41-25-15-11-22(12-16-25)30(37)38)39-31(40-29(19)21-7-5-20(17-33)6-8-21)23-9-13-24(14-10-23)32-27(34)3-2-4-28(35)36/h5-16,19,26,29,31,33H,2-4,17-18H2,1H3,(H,32,34)(H,35,36)(H,37,38).
What are the key properties of 4-[[2-[4-(4-carboxybutanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
4-[[2-[4-(4-carboxybutanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 579.67 g/mol, XLogP of 5.65, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(4-carboxybutanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 4604892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).