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

C29H31NO6S — CID 6672770

IUPAC5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C29H31NO6S/c31-18-20-9-11-21(12-10-20)26-17-24(19-37-25-5-2-1-3-6-25)35-29(36-26)22-13-15-23(16-14-22)30-27(32)7-4-8-28(33)34/h1-3,5-6,9-16,24,26,29,31H,4,7-8,17-19H2,(H,30,32)(H,33,34)/t24-,26+,29+/m1/s1
InChIKeyRPEAFEYSLYVEAS-AZIXZEHSSA-N
MW521.64 g/mol
LogP5.71
Rot. Bonds11

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

5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (PubChem CID 6672770) has the molecular formula C29H31NO6S and a molecular weight of 521.64 g/mol. Its IUPAC name is 5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
PubChem CID6672770
Molecular FormulaC29H31NO6S
Molecular Weight521.64 g/mol
Exact Mass521.19
IUPAC Name5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C29H31NO6S/c31-18-20-9-11-21(12-10-20)26-17-24(19-37-25-5-2-1-3-6-25)35-29(36-26)22-13-15-23(16-14-22)30-27(32)7-4-8-28(33)34/h1-3,5-6,9-16,24,26,29,31H,4,7-8,17-19H2,(H,30,32)(H,33,34)/t24-,26+,29+/m1/s1
InChIKeyRPEAFEYSLYVEAS-AZIXZEHSSA-N
XLogP5.71
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6678314
N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]heptanediamide
CID 6672777
5-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 4586724
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
5-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 3577030
4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
CID 6693795
8-[3-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
CID 6678311
6-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid
CID 6673925
5-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6675794
7-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
CID 3587995
N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide
CID 6672783

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (CID 6672770) is 5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is O=C(O)CCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of 5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?
The InChIKey is RPEAFEYSLYVEAS-AZIXZEHSSA-N. The full InChI is InChI=1S/C29H31NO6S/c31-18-20-9-11-21(12-10-20)26-17-24(19-37-25-5-2-1-3-6-25)35-29(36-26)22-13-15-23(16-14-22)30-27(32)7-4-8-28(33)34/h1-3,5-6,9-16,24,26,29,31H,4,7-8,17-19H2,(H,30,32)(H,33,34)/t24-,26+,29+/m1/s1.
What are the key properties of 5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?
5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid has a molecular weight of 521.64 g/mol, XLogP of 5.71, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 6672770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).