(3R)-4-ethyl-6,6-dimethyl-3-(octanoylamino)heptanamide

C19H38N2O2 — CID 170222496

IUPAC(3R)-4-ethyl-6,6-dimethyl-3-(octanoylamino)heptanamide
SMILESCCCCCCCC(=O)N[C@H](CC(N)=O)C(CC)CC(C)(C)C
InChIInChI=1S/C19H38N2O2/c1-6-8-9-10-11-12-18(23)21-16(13-17(20)22)15(7-2)14-19(3,4)5/h15-16H,6-14H2,1-5H3,(H2,20,22)(H,21,23)/t15?,16-/m1/s1
InChIKeyOXXOVQJXBXADON-OEMAIJDKSA-N
MW326.53 g/mol
LogP4.17
Rot. Bonds12

About (3R)-4-ethyl-6,6-dimethyl-3-(octanoylamino)heptanamide

(3R)-4-ethyl-6,6-dimethyl-3-(octanoylamino)heptanamide (PubChem CID 170222496) has the molecular formula C19H38N2O2 and a molecular weight of 326.53 g/mol. Its IUPAC name is (3R)-4-ethyl-6,6-dimethyl-3-(octanoylamino)heptanamide.

Molecular Properties

Compound Name(3R)-4-ethyl-6,6-dimethyl-3-(octanoylamino)heptanamide
PubChem CID170222496
Molecular FormulaC19H38N2O2
Molecular Weight326.53 g/mol
Exact Mass326.29
IUPAC Name(3R)-4-ethyl-6,6-dimethyl-3-(octanoylamino)heptanamide
SMILESCCCCCCCC(=O)N[C@H](CC(N)=O)C(CC)CC(C)(C)C
InChIInChI=1S/C19H38N2O2/c1-6-8-9-10-11-12-18(23)21-16(13-17(20)22)15(7-2)14-19(3,4)5/h15-16H,6-14H2,1-5H3,(H2,20,22)(H,21,23)/t15?,16-/m1/s1
InChIKeyOXXOVQJXBXADON-OEMAIJDKSA-N
XLogP4.17
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-5-amino-1,1,1-trifluoro-2-hydroxy-5-oxopentan-3-yl]octanamide
CID 162387244
N-[5-amino-2-(ethylamino)-1,1,1-trifluoro-5-oxopentan-3-yl]octanamide
CID 166884715
(2S)-2-(decanoylamino)butanediamide
CID 54547398
N-(5-amino-4,5-dimethylhexan-3-yl)docosanamide
CID 175181589
(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoic acid
CID 102500690
(2R)-4-amino-2-(decanoylamino)-4-oxobutanoic acid
CID 107821192
(5S)-5-chloro-6,6-dimethyl-3-(octanoylamino)-4-oxoheptanamide
CID 166884598
N-pentan-3-yldocosanamide
CID 123339332
N-(2-amino-2-hydroxypentan-3-yl)hexadecanamide
CID 175534176
N-(5-amino-4-hydroxy-5-methylhexan-3-yl)octadecanamide;phosphoric acid
CID 173356009
N-[1-(octanoylamino)propyl]octanamide
CID 175099053
4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 91591572

Frequently Asked Questions

What is the IUPAC name of (3R)-4-ethyl-6,6-dimethyl-3-(octanoylamino)heptanamide?
The IUPAC name of (3R)-4-ethyl-6,6-dimethyl-3-(octanoylamino)heptanamide (CID 170222496) is (3R)-4-ethyl-6,6-dimethyl-3-(octanoylamino)heptanamide.
What is the SMILES notation for (3R)-4-ethyl-6,6-dimethyl-3-(octanoylamino)heptanamide?
The canonical SMILES for (3R)-4-ethyl-6,6-dimethyl-3-(octanoylamino)heptanamide is CCCCCCCC(=O)N[C@H](CC(N)=O)C(CC)CC(C)(C)C.
What is the InChIKey of (3R)-4-ethyl-6,6-dimethyl-3-(octanoylamino)heptanamide?
The InChIKey is OXXOVQJXBXADON-OEMAIJDKSA-N. The full InChI is InChI=1S/C19H38N2O2/c1-6-8-9-10-11-12-18(23)21-16(13-17(20)22)15(7-2)14-19(3,4)5/h15-16H,6-14H2,1-5H3,(H2,20,22)(H,21,23)/t15?,16-/m1/s1.
What are the key properties of (3R)-4-ethyl-6,6-dimethyl-3-(octanoylamino)heptanamide?
(3R)-4-ethyl-6,6-dimethyl-3-(octanoylamino)heptanamide has a molecular weight of 326.53 g/mol, XLogP of 4.17, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-ethyl-6,6-dimethyl-3-(octanoylamino)heptanamide is sourced from PubChem (CID 170222496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).