4-[methyl(3,5,5-trimethylhexan-3-yl)amino]-4-oxobutanoic acid

C14H27NO3 — CID 123777926

IUPAC4-[methyl(3,5,5-trimethylhexan-3-yl)amino]-4-oxobutanoic acid
SMILESCCC(C)(CC(C)(C)C)N(C)C(=O)CCC(=O)O
InChIInChI=1S/C14H27NO3/c1-7-14(5,10-13(2,3)4)15(6)11(16)8-9-12(17)18/h7-10H2,1-6H3,(H,17,18)
InChIKeyRUVNNIZZRBLARA-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.91
Rot. Bonds6

About 4-[methyl(3,5,5-trimethylhexan-3-yl)amino]-4-oxobutanoic acid

4-[methyl(3,5,5-trimethylhexan-3-yl)amino]-4-oxobutanoic acid (PubChem CID 123777926) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 4-[methyl(3,5,5-trimethylhexan-3-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[methyl(3,5,5-trimethylhexan-3-yl)amino]-4-oxobutanoic acid
PubChem CID123777926
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name4-[methyl(3,5,5-trimethylhexan-3-yl)amino]-4-oxobutanoic acid
SMILESCCC(C)(CC(C)(C)C)N(C)C(=O)CCC(=O)O
InChIInChI=1S/C14H27NO3/c1-7-14(5,10-13(2,3)4)15(6)11(16)8-9-12(17)18/h7-10H2,1-6H3,(H,17,18)
InChIKeyRUVNNIZZRBLARA-UHFFFAOYSA-N
XLogP2.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxylic acid
CID 51674697
(2R)-2-[2-[2,2-dimethylpropyl(ethyl)amino]-2-oxoethyl]-4-methylpentanoic acid
CID 54440657
2-[2-[Ethyl(propyl)amino]-2-oxoethyl]-3,3-dimethylbutanoic acid
CID 57077743
4-(Dipropylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65297753
4-[Tert-butyl(methyl)amino]-4-oxobutanoic acid
CID 83530485
4-[Acetyl(methyl)amino]-2,3,3,4-tetramethylpentanoic acid
CID 87103267
4-[Tert-butyl(3,3-dimethylbutyl)amino]-4-oxobutanoic acid
CID 89426217
4-[Bis(2,2,5,5-tetramethylhexyl)amino]-4-oxobutanoic acid
CID 118617593
4-[3,3-Dimethylpentyl(2-methylbutan-2-yl)amino]-4-oxobutanoic acid
CID 130344249
4-[Tert-butyl(methyl)amino]-4-oxobutanoic acid;ethane
CID 144627626
4-[Tert-butyl(ethyl)amino]-4-oxobutanoic acid
CID 146513899
4-[Acetyl(methyl)amino]-2,2,4-trimethylpentanoic acid
CID 163781024

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(3,5,5-trimethylhexan-3-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[methyl(3,5,5-trimethylhexan-3-yl)amino]-4-oxobutanoic acid (CID 123777926) is 4-[methyl(3,5,5-trimethylhexan-3-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[methyl(3,5,5-trimethylhexan-3-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[methyl(3,5,5-trimethylhexan-3-yl)amino]-4-oxobutanoic acid is CCC(C)(CC(C)(C)C)N(C)C(=O)CCC(=O)O.
What is the InChIKey of 4-[methyl(3,5,5-trimethylhexan-3-yl)amino]-4-oxobutanoic acid?
The InChIKey is RUVNNIZZRBLARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-7-14(5,10-13(2,3)4)15(6)11(16)8-9-12(17)18/h7-10H2,1-6H3,(H,17,18).
What are the key properties of 4-[methyl(3,5,5-trimethylhexan-3-yl)amino]-4-oxobutanoic acid?
4-[methyl(3,5,5-trimethylhexan-3-yl)amino]-4-oxobutanoic acid has a molecular weight of 257.37 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(3,5,5-trimethylhexan-3-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 123777926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).