5-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid

C25H31NO7S — CID 3577030

IUPAC5-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1ccc(C2OC(CSCCO)CC(c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C25H31NO7S/c27-12-13-34-16-21-14-22(18-6-4-17(15-28)5-7-18)33-25(32-21)19-8-10-20(11-9-19)26-23(29)2-1-3-24(30)31/h4-11,21-22,25,27-28H,1-3,12-16H2,(H,26,29)(H,30,31)
InChIKeyKCJQFGWFRMFOMM-UHFFFAOYSA-N
MW489.59 g/mol
LogP3.64
Rot. Bonds12

About 5-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid

5-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (PubChem CID 3577030) has the molecular formula C25H31NO7S and a molecular weight of 489.59 g/mol. Its IUPAC name is 5-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
PubChem CID3577030
Molecular FormulaC25H31NO7S
Molecular Weight489.59 g/mol
Exact Mass489.18
IUPAC Name5-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1ccc(C2OC(CSCCO)CC(c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C25H31NO7S/c27-12-13-34-16-21-14-22(18-6-4-17(15-28)5-7-18)33-25(32-21)19-8-10-20(11-9-19)26-23(29)2-1-3-24(30)31/h4-11,21-22,25,27-28H,1-3,12-16H2,(H,26,29)(H,30,31)
InChIKeyKCJQFGWFRMFOMM-UHFFFAOYSA-N
XLogP3.64
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
CID 3587995
N'-hydroxy-N-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
CID 6675945
7-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
CID 6672332
8-[[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid
CID 6675959
5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6672770
5-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6678314
5-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 4586724
N'-hydroxy-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide
CID 6672327
5-[[2-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 3620648
1-benzyl-3-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6706247
5-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6677162
2-[[(2S,4S,6R)-2-[4-(5-carboxypentanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6677813

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (CID 3577030) is 5-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is O=C(O)CCCC(=O)Nc1ccc(C2OC(CSCCO)CC(c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of 5-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?
The InChIKey is KCJQFGWFRMFOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO7S/c27-12-13-34-16-21-14-22(18-6-4-17(15-28)5-7-18)33-25(32-21)19-8-10-20(11-9-19)26-23(29)2-1-3-24(30)31/h4-11,21-22,25,27-28H,1-3,12-16H2,(H,26,29)(H,30,31).
What are the key properties of 5-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?
5-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid has a molecular weight of 489.59 g/mol, XLogP of 3.64, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 3577030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).