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

C30H31NO8S — CID 4280381

IUPAC4-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESCC(=O)OC(C)C(=O)Nc1cccc(C2OC(CSc3ccc(C(=O)O)cc3)CC(c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C30H31NO8S/c1-18(37-19(2)33)28(34)31-24-5-3-4-23(14-24)30-38-25(17-40-26-12-10-22(11-13-26)29(35)36)15-27(39-30)21-8-6-20(16-32)7-9-21/h3-14,18,25,27,30,32H,15-17H2,1-2H3,(H,31,34)(H,35,36)
InChIKeyAVEIKJSEXACIBO-UHFFFAOYSA-N
MW565.64 g/mol
LogP5.10
Rot. Bonds10

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

4-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 4280381) has the molecular formula C30H31NO8S and a molecular weight of 565.64 g/mol. Its IUPAC name is 4-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
PubChem CID4280381
Molecular FormulaC30H31NO8S
Molecular Weight565.64 g/mol
Exact Mass565.18
IUPAC Name4-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESCC(=O)OC(C)C(=O)Nc1cccc(C2OC(CSc3ccc(C(=O)O)cc3)CC(c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C30H31NO8S/c1-18(37-19(2)33)28(34)31-24-5-3-4-23(14-24)30-38-25(17-40-26-12-10-22(11-13-26)29(35)36)15-27(39-30)21-8-6-20(16-32)7-9-21/h3-14,18,25,27,30,32H,15-17H2,1-2H3,(H,31,34)(H,35,36)
InChIKeyAVEIKJSEXACIBO-UHFFFAOYSA-N
XLogP5.10
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid with MolForge

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Related Compounds

[1-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 4061967
[(2S)-1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6706356
4-[[(2R,4R,6S)-2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6701598
[(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6697086
4-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4174565
[(2S)-1-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6696646
4-[[(2R,4R,6S)-2-[3-(7-carboxyheptanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6674279
[(2S)-1-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6697306
[(2S)-1-[[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 6696778
N-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide
CID 6702248
tert-butyl (2S)-1-[[(2S,4S,6R)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6696866
[1-[3-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 3508467

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The IUPAC name of 4-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 4280381) is 4-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The canonical SMILES for 4-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is CC(=O)OC(C)C(=O)Nc1cccc(C2OC(CSc3ccc(C(=O)O)cc3)CC(c3ccc(CO)cc3)O2)c1.
What is the InChIKey of 4-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The InChIKey is AVEIKJSEXACIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO8S/c1-18(37-19(2)33)28(34)31-24-5-3-4-23(14-24)30-38-25(17-40-26-12-10-22(11-13-26)29(35)36)15-27(39-30)21-8-6-20(16-32)7-9-21/h3-14,18,25,27,30,32H,15-17H2,1-2H3,(H,31,34)(H,35,36).
What are the key properties of 4-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
4-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 565.64 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 4280381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).