3,3-dimethyl-4-oxo-4-(2,2,3-trimethylbutylamino)butanoic acid

C13H25NO3 — CID 115164917

IUPAC3,3-dimethyl-4-oxo-4-(2,2,3-trimethylbutylamino)butanoic acid
SMILESCC(C)C(C)(C)CNC(=O)C(C)(C)CC(=O)O
InChIInChI=1S/C13H25NO3/c1-9(2)13(5,6)8-14-11(17)12(3,4)7-10(15)16/h9H,7-8H2,1-6H3,(H,14,17)(H,15,16)
InChIKeyNCJVDZGOYFZRBV-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.29
Rot. Bonds6

About 3,3-dimethyl-4-oxo-4-(2,2,3-trimethylbutylamino)butanoic acid

3,3-dimethyl-4-oxo-4-(2,2,3-trimethylbutylamino)butanoic acid (PubChem CID 115164917) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3,3-dimethyl-4-oxo-4-(2,2,3-trimethylbutylamino)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-oxo-4-(2,2,3-trimethylbutylamino)butanoic acid
PubChem CID115164917
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name3,3-dimethyl-4-oxo-4-(2,2,3-trimethylbutylamino)butanoic acid
SMILESCC(C)C(C)(C)CNC(=O)C(C)(C)CC(=O)O
InChIInChI=1S/C13H25NO3/c1-9(2)13(5,6)8-14-11(17)12(3,4)7-10(15)16/h9H,7-8H2,1-6H3,(H,14,17)(H,15,16)
InChIKeyNCJVDZGOYFZRBV-UHFFFAOYSA-N
XLogP2.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-3-(2,2,3-trimethylbutylcarbamoylamino)propanoic acid
CID 114101334
2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3-trimethylbutylamino)butanoic acid
CID 114099256
2-oxo-N-(2,2,3-trimethylbutyl)acetamide
CID 115166789
3-amino-3,4-dimethylpentanoic acid
CID 53414110
3,3-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]-4-oxobutanoic acid
CID 115164919
4-[methyl(2,2,3-trimethylbutylcarbamoyl)amino]butanoic acid
CID 114101324
3,4,4,5-tetramethyl-3-propan-2-ylhexanoic acid
CID 175043512
2,2-dimethylbutanedioic acid;hydrochloride
CID 87625816
ethyl 3-oxo-3-(2,2,3-trimethylbutylamino)propanoate
CID 115138675
2,2,3-trimethyl-1-(sulfinoamino)butane
CID 89331787
2-(2-hydroxyphenyl)-N-(2,2,3-trimethylbutyl)acetamide
CID 102673574
2-[(2,2,3-trimethylbutylamino)methyl]butanedioic acid
CID 115144686

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-oxo-4-(2,2,3-trimethylbutylamino)butanoic acid?
The IUPAC name of 3,3-dimethyl-4-oxo-4-(2,2,3-trimethylbutylamino)butanoic acid (CID 115164917) is 3,3-dimethyl-4-oxo-4-(2,2,3-trimethylbutylamino)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-oxo-4-(2,2,3-trimethylbutylamino)butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-oxo-4-(2,2,3-trimethylbutylamino)butanoic acid is CC(C)C(C)(C)CNC(=O)C(C)(C)CC(=O)O.
What is the InChIKey of 3,3-dimethyl-4-oxo-4-(2,2,3-trimethylbutylamino)butanoic acid?
The InChIKey is NCJVDZGOYFZRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-9(2)13(5,6)8-14-11(17)12(3,4)7-10(15)16/h9H,7-8H2,1-6H3,(H,14,17)(H,15,16).
What are the key properties of 3,3-dimethyl-4-oxo-4-(2,2,3-trimethylbutylamino)butanoic acid?
3,3-dimethyl-4-oxo-4-(2,2,3-trimethylbutylamino)butanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-oxo-4-(2,2,3-trimethylbutylamino)butanoic acid is sourced from PubChem (CID 115164917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).