(3R)-5-methyl-3-[[4-(2-methylprop-2-enoxy)benzoyl]amino]hexanoic acid

C18H25NO4 — CID 95046614

IUPAC(3R)-5-methyl-3-[[4-(2-methylprop-2-enoxy)benzoyl]amino]hexanoic acid
SMILESC=C(C)COc1ccc(C(=O)N[C@@H](CC(=O)O)CC(C)C)cc1
InChIInChI=1S/C18H25NO4/c1-12(2)9-15(10-17(20)21)19-18(22)14-5-7-16(8-6-14)23-11-13(3)4/h5-8,12,15H,3,9-11H2,1-2,4H3,(H,19,22)(H,20,21)/t15-/m1/s1
InChIKeyHRKAJHAXUWEDDE-OAHLLOKOSA-N
MW319.40 g/mol
LogP3.26
Rot. Bonds9

About (3R)-5-methyl-3-[[4-(2-methylprop-2-enoxy)benzoyl]amino]hexanoic acid

(3R)-5-methyl-3-[[4-(2-methylprop-2-enoxy)benzoyl]amino]hexanoic acid (PubChem CID 95046614) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (3R)-5-methyl-3-[[4-(2-methylprop-2-enoxy)benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(3R)-5-methyl-3-[[4-(2-methylprop-2-enoxy)benzoyl]amino]hexanoic acid
PubChem CID95046614
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(3R)-5-methyl-3-[[4-(2-methylprop-2-enoxy)benzoyl]amino]hexanoic acid
SMILESC=C(C)COc1ccc(C(=O)N[C@@H](CC(=O)O)CC(C)C)cc1
InChIInChI=1S/C18H25NO4/c1-12(2)9-15(10-17(20)21)19-18(22)14-5-7-16(8-6-14)23-11-13(3)4/h5-8,12,15H,3,9-11H2,1-2,4H3,(H,19,22)(H,20,21)/t15-/m1/s1
InChIKeyHRKAJHAXUWEDDE-OAHLLOKOSA-N
XLogP3.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-4-methylpentan-2-yl)-4-(2-amino-2-oxoethoxy)benzamide;hydrochloride
CID 119586018
3-[4-(2-methylprop-2-enoxy)phenyl]butanoic acid
CID 83970856
4-ethoxy-N-(1-hydroxy-4-methylpentan-2-yl)benzamide
CID 61246765
4-(2-methylprop-2-enoxy)-N-(4-propan-2-yloxyphenyl)benzamide
CID 17123815
4-(3-methylbutoxy)-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide
CID 17097690
4-(2-methylprop-2-enoxy)-N-(2-phenylethyl)benzamide
CID 17123750
N-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(2-methylprop-2-enoxy)benzamide
CID 132655047
[3-carboxy-2-[(4-propoxybenzoyl)amino]propyl]-trimethylazanium
CID 68742952
2-amino-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one
CID 82341494
4-methoxy-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide
CID 17097607
2-(3-methoxypropylamino)-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one
CID 82101067
N-[4-(diethylamino)phenyl]-4-(2-methylprop-2-enoxy)benzamide
CID 17123754

Frequently Asked Questions

What is the IUPAC name of (3R)-5-methyl-3-[[4-(2-methylprop-2-enoxy)benzoyl]amino]hexanoic acid?
The IUPAC name of (3R)-5-methyl-3-[[4-(2-methylprop-2-enoxy)benzoyl]amino]hexanoic acid (CID 95046614) is (3R)-5-methyl-3-[[4-(2-methylprop-2-enoxy)benzoyl]amino]hexanoic acid.
What is the SMILES notation for (3R)-5-methyl-3-[[4-(2-methylprop-2-enoxy)benzoyl]amino]hexanoic acid?
The canonical SMILES for (3R)-5-methyl-3-[[4-(2-methylprop-2-enoxy)benzoyl]amino]hexanoic acid is C=C(C)COc1ccc(C(=O)N[C@@H](CC(=O)O)CC(C)C)cc1.
What is the InChIKey of (3R)-5-methyl-3-[[4-(2-methylprop-2-enoxy)benzoyl]amino]hexanoic acid?
The InChIKey is HRKAJHAXUWEDDE-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H25NO4/c1-12(2)9-15(10-17(20)21)19-18(22)14-5-7-16(8-6-14)23-11-13(3)4/h5-8,12,15H,3,9-11H2,1-2,4H3,(H,19,22)(H,20,21)/t15-/m1/s1.
What are the key properties of (3R)-5-methyl-3-[[4-(2-methylprop-2-enoxy)benzoyl]amino]hexanoic acid?
(3R)-5-methyl-3-[[4-(2-methylprop-2-enoxy)benzoyl]amino]hexanoic acid has a molecular weight of 319.40 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-methyl-3-[[4-(2-methylprop-2-enoxy)benzoyl]amino]hexanoic acid is sourced from PubChem (CID 95046614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).