(3R)-3-(3,4-dimethylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide

C19H29NO6 — CID 118710048

IUPAC(3R)-3-(3,4-dimethylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide
SMILESCCC(CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C)c(C)c1
InChIInChI=1S/C19H29NO6/c1-4-12(13-6-5-10(2)11(3)7-13)8-15(22)20-19-18(25)17(24)16(23)14(9-21)26-19/h5-7,12,14,16-19,21,23-25H,4,8-9H2,1-3H3,(H,20,22)/t12?,14-,16-,17+,18-,19-/m1/s1
InChIKeyJWFQURICDKDWGE-JAEGGOAQSA-N
MW367.44 g/mol
LogP0.10
Rot. Bonds6

About (3R)-3-(3,4-dimethylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide

(3R)-3-(3,4-dimethylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide (PubChem CID 118710048) has the molecular formula C19H29NO6 and a molecular weight of 367.44 g/mol. Its IUPAC name is (3R)-3-(3,4-dimethylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide.

Molecular Properties

Compound Name(3R)-3-(3,4-dimethylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide
PubChem CID118710048
Molecular FormulaC19H29NO6
Molecular Weight367.44 g/mol
Exact Mass367.20
IUPAC Name(3R)-3-(3,4-dimethylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide
SMILESCCC(CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C)c(C)c1
InChIInChI=1S/C19H29NO6/c1-4-12(13-6-5-10(2)11(3)7-13)8-15(22)20-19-18(25)17(24)16(23)14(9-21)26-19/h5-7,12,14,16-19,21,23-25H,4,8-9H2,1-3H3,(H,20,22)/t12?,14-,16-,17+,18-,19-/m1/s1
InChIKeyJWFQURICDKDWGE-JAEGGOAQSA-N
XLogP0.10
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 50.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,4-dimethylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide?
The IUPAC name of (3R)-3-(3,4-dimethylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide (CID 118710048) is (3R)-3-(3,4-dimethylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide.
What is the SMILES notation for (3R)-3-(3,4-dimethylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide?
The canonical SMILES for (3R)-3-(3,4-dimethylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide is CCC(CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C)c(C)c1.
What is the InChIKey of (3R)-3-(3,4-dimethylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide?
The InChIKey is JWFQURICDKDWGE-JAEGGOAQSA-N. The full InChI is InChI=1S/C19H29NO6/c1-4-12(13-6-5-10(2)11(3)7-13)8-15(22)20-19-18(25)17(24)16(23)14(9-21)26-19/h5-7,12,14,16-19,21,23-25H,4,8-9H2,1-3H3,(H,20,22)/t12?,14-,16-,17+,18-,19-/m1/s1.
What are the key properties of (3R)-3-(3,4-dimethylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide?
(3R)-3-(3,4-dimethylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide has a molecular weight of 367.44 g/mol, XLogP of 0.10, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,4-dimethylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide is sourced from PubChem (CID 118710048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).