3-[(2,2-dicyclopropylacetyl)-methylamino]-2-methylpropanoic acid

C13H21NO3 — CID 120524386

IUPAC3-[(2,2-dicyclopropylacetyl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)C(C1CC1)C1CC1)C(=O)O
InChIInChI=1S/C13H21NO3/c1-8(13(16)17)7-14(2)12(15)11(9-3-4-9)10-5-6-10/h8-11H,3-7H2,1-2H3,(H,16,17)
InChIKeyCTWGLRIAVXLRFN-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.60
Rot. Bonds6

About 3-[(2,2-dicyclopropylacetyl)-methylamino]-2-methylpropanoic acid

3-[(2,2-dicyclopropylacetyl)-methylamino]-2-methylpropanoic acid (PubChem CID 120524386) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-[(2,2-dicyclopropylacetyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2,2-dicyclopropylacetyl)-methylamino]-2-methylpropanoic acid
PubChem CID120524386
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3-[(2,2-dicyclopropylacetyl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)C(C1CC1)C1CC1)C(=O)O
InChIInChI=1S/C13H21NO3/c1-8(13(16)17)7-14(2)12(15)11(9-3-4-9)10-5-6-10/h8-11H,3-7H2,1-2H3,(H,16,17)
InChIKeyCTWGLRIAVXLRFN-UHFFFAOYSA-N
XLogP1.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 110837236
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CID 120687256
3-[cyclopropyl(methyl)amino]-2-methylpropanoic acid
CID 43538764
3-[2-cyclopentyloxybutanoyl(methyl)amino]-2-methylpropanoic acid
CID 119228312
2-methyl-3-[methyl-[(4-propan-2-ylcycloheptyl)carbamoyl]amino]propanoic acid
CID 122010343
3-[di(cyclobutyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122014139
3-[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]-2-methylpropanoic acid
CID 81362050
3-[(1-cyclopropyl-2-methoxyethyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122007487
3-[[cyclopentylmethyl(methyl)carbamoyl]-methylamino]-2-methylpropanoic acid
CID 63655343
2-methyl-3-[methyl-(4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 55007166
3-[cyclopropyl(2-methylpropanoyl)amino]-2-methylpropanoic acid
CID 82323712
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CID 106703400

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dicyclopropylacetyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2,2-dicyclopropylacetyl)-methylamino]-2-methylpropanoic acid (CID 120524386) is 3-[(2,2-dicyclopropylacetyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2,2-dicyclopropylacetyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2,2-dicyclopropylacetyl)-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)C(C1CC1)C1CC1)C(=O)O.
What is the InChIKey of 3-[(2,2-dicyclopropylacetyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is CTWGLRIAVXLRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-8(13(16)17)7-14(2)12(15)11(9-3-4-9)10-5-6-10/h8-11H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[(2,2-dicyclopropylacetyl)-methylamino]-2-methylpropanoic acid?
3-[(2,2-dicyclopropylacetyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 239.31 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dicyclopropylacetyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 120524386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).