4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid

C28H29NO6S — CID 6693795

IUPAC4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc([C@@H]2O[C@H](CSc3ccccc3)C[C@H](c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C28H29NO6S/c30-17-19-9-11-20(12-10-19)25-16-23(18-36-24-7-2-1-3-8-24)34-28(35-25)21-5-4-6-22(15-21)29-26(31)13-14-27(32)33/h1-12,15,23,25,28,30H,13-14,16-18H2,(H,29,31)(H,32,33)/t23-,25+,28+/m0/s1
InChIKeyQXLYBZRABAHUSH-KSCKTEMCSA-N
MW507.61 g/mol
LogP5.32
Rot. Bonds10

About 4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid

4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid (PubChem CID 6693795) has the molecular formula C28H29NO6S and a molecular weight of 507.61 g/mol. Its IUPAC name is 4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
PubChem CID6693795
Molecular FormulaC28H29NO6S
Molecular Weight507.61 g/mol
Exact Mass507.17
IUPAC Name4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc([C@@H]2O[C@H](CSc3ccccc3)C[C@H](c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C28H29NO6S/c30-17-19-9-11-20(12-10-19)25-16-23(18-36-24-7-2-1-3-8-24)34-28(35-25)21-5-4-6-22(15-21)29-26(31)13-14-27(32)33/h1-12,15,23,25,28,30H,13-14,16-18H2,(H,29,31)(H,32,33)/t23-,25+,28+/m0/s1
InChIKeyQXLYBZRABAHUSH-KSCKTEMCSA-N
XLogP5.32
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(2R,4R,6S)-2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6701598
2-[[(2R,4R,6S)-2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6701488
4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
CID 6693905
4-[[(2R,4R,6S)-2-[3-(7-carboxyheptanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6674279
8-[3-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
CID 6678311
N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide
CID 6676360
5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6672770
4-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
CID 6699071
4-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
CID 6696654
8-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
CID 6677159
N-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide
CID 6674712
7-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
CID 6672332

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid (CID 6693795) is 4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1cccc([C@@H]2O[C@H](CSc3ccccc3)C[C@H](c3ccc(CO)cc3)O2)c1.
What is the InChIKey of 4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?
The InChIKey is QXLYBZRABAHUSH-KSCKTEMCSA-N. The full InChI is InChI=1S/C28H29NO6S/c30-17-19-9-11-20(12-10-19)25-16-23(18-36-24-7-2-1-3-8-24)34-28(35-25)21-5-4-6-22(15-21)29-26(31)13-14-27(32)33/h1-12,15,23,25,28,30H,13-14,16-18H2,(H,29,31)(H,32,33)/t23-,25+,28+/m0/s1.
What are the key properties of 4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?
4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid has a molecular weight of 507.61 g/mol, XLogP of 5.32, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 6693795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).