2-[2-[ethyl(propyl)amino]-2-oxoethyl]-3,3-dimethylbutanoic acid

C13H25NO3 — CID 57077743

IUPAC2-[2-[ethyl(propyl)amino]-2-oxoethyl]-3,3-dimethylbutanoic acid
SMILESCCCN(CC)C(=O)CC(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H25NO3/c1-6-8-14(7-2)11(15)9-10(12(16)17)13(3,4)5/h10H,6-9H2,1-5H3,(H,16,17)
InChIKeyKMVNBSWPZYJBJX-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.38
Rot. Bonds6

About 2-[2-[ethyl(propyl)amino]-2-oxoethyl]-3,3-dimethylbutanoic acid

2-[2-[ethyl(propyl)amino]-2-oxoethyl]-3,3-dimethylbutanoic acid (PubChem CID 57077743) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[2-[ethyl(propyl)amino]-2-oxoethyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[2-[ethyl(propyl)amino]-2-oxoethyl]-3,3-dimethylbutanoic acid
PubChem CID57077743
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-[2-[ethyl(propyl)amino]-2-oxoethyl]-3,3-dimethylbutanoic acid
SMILESCCCN(CC)C(=O)CC(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H25NO3/c1-6-8-14(7-2)11(15)9-10(12(16)17)13(3,4)5/h10H,6-9H2,1-5H3,(H,16,17)
InChIKeyKMVNBSWPZYJBJX-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-(3,3-dimethylbutanoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 164629899
4-(3,5-Dimethylpiperidin-1-yl)-4-oxobutanoic acid
CID 3385344
4-[Ethyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 55010974
2,2-Diethyl-4-[ethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 55010976
2-Methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 60891736
2,2-Diethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 60891932
2-Methyl-4-oxo-2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid
CID 60918235
2,2-Diethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid
CID 60918346
4-[Butyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 60948261
2,2-Diethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 60948551
2,2-Diethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 60948659
2,2-Diethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 60949180

Frequently Asked Questions

What is the IUPAC name of 2-[2-[ethyl(propyl)amino]-2-oxoethyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[2-[ethyl(propyl)amino]-2-oxoethyl]-3,3-dimethylbutanoic acid (CID 57077743) is 2-[2-[ethyl(propyl)amino]-2-oxoethyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[2-[ethyl(propyl)amino]-2-oxoethyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[2-[ethyl(propyl)amino]-2-oxoethyl]-3,3-dimethylbutanoic acid is CCCN(CC)C(=O)CC(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[2-[ethyl(propyl)amino]-2-oxoethyl]-3,3-dimethylbutanoic acid?
The InChIKey is KMVNBSWPZYJBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-6-8-14(7-2)11(15)9-10(12(16)17)13(3,4)5/h10H,6-9H2,1-5H3,(H,16,17).
What are the key properties of 2-[2-[ethyl(propyl)amino]-2-oxoethyl]-3,3-dimethylbutanoic acid?
2-[2-[ethyl(propyl)amino]-2-oxoethyl]-3,3-dimethylbutanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethyl(propyl)amino]-2-oxoethyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 57077743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).