2-[[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]carbonylamino]propanoic acid

C18H25NO5 — CID 142512620

IUPAC2-[[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]carbonylamino]propanoic acid
SMILESCC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(=O)NC(C)C(=O)O
InChIInChI=1S/C18H25NO5/c1-10-7-11(2)15(18(5,6)9-12(3)20)14(8-10)24-17(23)19-13(4)16(21)22/h7-8,13H,9H2,1-6H3,(H,19,23)(H,21,22)
InChIKeyHYKKKAQUERRGNM-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.12
Rot. Bonds6

About 2-[[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]carbonylamino]propanoic acid

2-[[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]carbonylamino]propanoic acid (PubChem CID 142512620) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]carbonylamino]propanoic acid.

Molecular Properties

Compound Name2-[[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]carbonylamino]propanoic acid
PubChem CID142512620
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name2-[[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]carbonylamino]propanoic acid
SMILESCC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(=O)NC(C)C(=O)O
InChIInChI=1S/C18H25NO5/c1-10-7-11(2)15(18(5,6)9-12(3)20)14(8-10)24-17(23)19-13(4)16(21)22/h7-8,13H,9H2,1-6H3,(H,19,23)(H,21,22)
InChIKeyHYKKKAQUERRGNM-UHFFFAOYSA-N
XLogP3.12
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]carbonylamino]propanoic acid with MolForge

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Related Compounds

4-(2-aminooxy-4,6-dimethylphenyl)-4-methylpentan-2-one
CID 163410720
[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate
CID 171526449
[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury
CID 153400800
4-[2,4-dimethyl-6-(2-methylprop-2-enoxy)phenyl]-4-methylpentan-2-one
CID 153346340
sodium 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanethioate
CID 140866927
3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid
CID 10501488
[2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] acetate;2-methylnonan-3-one
CID 156861229
5-(2,4-dimethyl-6-propan-2-yloxyphenyl)-2,5-dimethylhexan-3-one
CID 122674449
3-(2,4-dimethyl-6-phosphorosooxyphenyl)-3-methylbutanoic acid
CID 23575529
2-methylpropyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 176979371
[2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] dihydrogen phosphate
CID 140959277
sodium 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanethioate
CID 159986070

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]carbonylamino]propanoic acid?
The IUPAC name of 2-[[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]carbonylamino]propanoic acid (CID 142512620) is 2-[[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]carbonylamino]propanoic acid.
What is the SMILES notation for 2-[[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]carbonylamino]propanoic acid?
The canonical SMILES for 2-[[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]carbonylamino]propanoic acid is CC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]carbonylamino]propanoic acid?
The InChIKey is HYKKKAQUERRGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-10-7-11(2)15(18(5,6)9-12(3)20)14(8-10)24-17(23)19-13(4)16(21)22/h7-8,13H,9H2,1-6H3,(H,19,23)(H,21,22).
What are the key properties of 2-[[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]carbonylamino]propanoic acid?
2-[[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]carbonylamino]propanoic acid has a molecular weight of 335.40 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]carbonylamino]propanoic acid is sourced from PubChem (CID 142512620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).