3-[2-ethylhexanoyl(methyl)amino]-2-methylpropanoic acid

C13H25NO3 — CID 55007969

IUPAC3-[2-ethylhexanoyl(methyl)amino]-2-methylpropanoic acid
SMILESCCCCC(CC)C(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C13H25NO3/c1-5-7-8-11(6-2)12(15)14(4)9-10(3)13(16)17/h10-11H,5-9H2,1-4H3,(H,16,17)
InChIKeyLTVBTHBAWQUTSU-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.38
Rot. Bonds8

About 3-[2-ethylhexanoyl(methyl)amino]-2-methylpropanoic acid

3-[2-ethylhexanoyl(methyl)amino]-2-methylpropanoic acid (PubChem CID 55007969) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[2-ethylhexanoyl(methyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-ethylhexanoyl(methyl)amino]-2-methylpropanoic acid
PubChem CID55007969
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name3-[2-ethylhexanoyl(methyl)amino]-2-methylpropanoic acid
SMILESCCCCC(CC)C(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C13H25NO3/c1-5-7-8-11(6-2)12(15)14(4)9-10(3)13(16)17/h10-11H,5-9H2,1-4H3,(H,16,17)
InChIKeyLTVBTHBAWQUTSU-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
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

N-(2,2-dimethoxyethyl)-2-ethyl-N-methylhexanamide
CID 3414644
2-ethyl-N,N-dimethylhexanamide
CID 3019000
N-(2-chloroethyl)-2-ethyl-N-methylhexanamide
CID 63391803
3-[2-ethylbutanoyl(pentyl)amino]-2-methylpropanoic acid
CID 82323896
cobalt;bis(2-ethylhexanoic acid)
CID 85390748
2-ethylhexanoic acid;niobium
CID 87060397
2-ethylhexanoic acid;palladium(2+)
CID 18629949
copper 2-ethylhexanoic acid
CID 54604905
tetrakis(2-ethylhexanoic acid);hafnium
CID 140535448
bis(2-ethylhexanoic acid);manganese(3+)
CID 175736722
bis(2-ethylhexanoic acid);manganese
CID 173402583
2-methyl-3-[methyl(2,3,3-trimethylbutanoyl)amino]propanoic acid
CID 120687256

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethylhexanoyl(methyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-ethylhexanoyl(methyl)amino]-2-methylpropanoic acid (CID 55007969) is 3-[2-ethylhexanoyl(methyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-ethylhexanoyl(methyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-ethylhexanoyl(methyl)amino]-2-methylpropanoic acid is CCCCC(CC)C(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 3-[2-ethylhexanoyl(methyl)amino]-2-methylpropanoic acid?
The InChIKey is LTVBTHBAWQUTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-5-7-8-11(6-2)12(15)14(4)9-10(3)13(16)17/h10-11H,5-9H2,1-4H3,(H,16,17).
What are the key properties of 3-[2-ethylhexanoyl(methyl)amino]-2-methylpropanoic acid?
3-[2-ethylhexanoyl(methyl)amino]-2-methylpropanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethylhexanoyl(methyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 55007969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).