4-amino-4-oxo-2-(3,4,4-trimethylpentanoylamino)butanoic acid

C12H22N2O4 — CID 55260321

IUPAC4-amino-4-oxo-2-(3,4,4-trimethylpentanoylamino)butanoic acid
SMILESCC(CC(=O)NC(CC(N)=O)C(=O)O)C(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-7(12(2,3)4)5-10(16)14-8(11(17)18)6-9(13)15/h7-8H,5-6H2,1-4H3,(H2,13,15)(H,14,16)(H,17,18)
InChIKeyPEJHFJXLCMNHCP-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.50
Rot. Bonds6

About 4-amino-4-oxo-2-(3,4,4-trimethylpentanoylamino)butanoic acid

4-amino-4-oxo-2-(3,4,4-trimethylpentanoylamino)butanoic acid (PubChem CID 55260321) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-amino-4-oxo-2-(3,4,4-trimethylpentanoylamino)butanoic acid.

Molecular Properties

Compound Name4-amino-4-oxo-2-(3,4,4-trimethylpentanoylamino)butanoic acid
PubChem CID55260321
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name4-amino-4-oxo-2-(3,4,4-trimethylpentanoylamino)butanoic acid
SMILESCC(CC(=O)NC(CC(N)=O)C(=O)O)C(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-7(12(2,3)4)5-10(16)14-8(11(17)18)6-9(13)15/h7-8H,5-6H2,1-4H3,(H2,13,15)(H,14,16)(H,17,18)
InChIKeyPEJHFJXLCMNHCP-UHFFFAOYSA-N
XLogP0.50
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-amino-4-oxo-2-(3,5,5-trimethylhexanoylamino)butanoic acid
CID 114004733
(2S)-4-methyl-2-(3,4,4-trimethylpentanoylamino)pentanoic acid
CID 78952360
(2R)-4-amino-2-(3-aminobutanoylamino)-4-oxobutanoic acid
CID 103870227
(2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid
CID 30053119
4-amino-4-oxo-2-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
CID 61158475
5-methoxy-2-(3,4,4-trimethylpentanoylamino)pentanoic acid
CID 81076582
4-amino-2-[[2-methyl-3-(methylamino)propanoyl]amino]-4-oxobutanoic acid
CID 79202743
(2R)-4-amino-2-[4-(methylamino)butanoylamino]-4-oxobutanoic acid
CID 103870299
4-amino-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-oxobutanoic acid
CID 43171415
(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid
CID 28737850
4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid
CID 61156639
4-amino-4-oxo-2-(pentanoylamino)butanoic acid
CID 43175996

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxo-2-(3,4,4-trimethylpentanoylamino)butanoic acid?
The IUPAC name of 4-amino-4-oxo-2-(3,4,4-trimethylpentanoylamino)butanoic acid (CID 55260321) is 4-amino-4-oxo-2-(3,4,4-trimethylpentanoylamino)butanoic acid.
What is the SMILES notation for 4-amino-4-oxo-2-(3,4,4-trimethylpentanoylamino)butanoic acid?
The canonical SMILES for 4-amino-4-oxo-2-(3,4,4-trimethylpentanoylamino)butanoic acid is CC(CC(=O)NC(CC(N)=O)C(=O)O)C(C)(C)C.
What is the InChIKey of 4-amino-4-oxo-2-(3,4,4-trimethylpentanoylamino)butanoic acid?
The InChIKey is PEJHFJXLCMNHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-7(12(2,3)4)5-10(16)14-8(11(17)18)6-9(13)15/h7-8H,5-6H2,1-4H3,(H2,13,15)(H,14,16)(H,17,18).
What are the key properties of 4-amino-4-oxo-2-(3,4,4-trimethylpentanoylamino)butanoic acid?
4-amino-4-oxo-2-(3,4,4-trimethylpentanoylamino)butanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxo-2-(3,4,4-trimethylpentanoylamino)butanoic acid is sourced from PubChem (CID 55260321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).