2,2-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobutanoic acid

C15H28N2O4 — CID 106019803

IUPAC2,2-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobutanoic acid
SMILESCCCCC(CCC)NC(=O)NC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C15H28N2O4/c1-5-7-9-11(8-6-2)16-14(21)17-12(18)10-15(3,4)13(19)20/h11H,5-10H2,1-4H3,(H,19,20)(H2,16,17,18,21)
InChIKeyYTCQINWGEYFFTQ-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.67
Rot. Bonds9

About 2,2-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobutanoic acid

2,2-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobutanoic acid (PubChem CID 106019803) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2,2-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobutanoic acid
PubChem CID106019803
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name2,2-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobutanoic acid
SMILESCCCCC(CCC)NC(=O)NC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C15H28N2O4/c1-5-7-9-11(8-6-2)16-14(21)17-12(18)10-15(3,4)13(19)20/h11H,5-10H2,1-4H3,(H,19,20)(H2,16,17,18,21)
InChIKeyYTCQINWGEYFFTQ-UHFFFAOYSA-N
XLogP2.67
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(hex-1-yn-3-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 114161407
2,2,3-trimethyl-3-(octan-4-ylcarbamoylamino)butanoic acid
CID 106020545
2,2-dimethyl-4-(6-methylheptan-2-ylcarbamoylamino)-4-oxobutanoic acid
CID 65300238
5-(hexan-3-ylcarbamoylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62933762
4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 104828621
2,3-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobut-2-enoic acid
CID 106019806
3-(octan-4-ylcarbamoylamino)pentanoic acid
CID 106020637
4-(1-ethoxypropan-2-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65301594
3,3-dimethyl-2-(octan-4-ylcarbamoyl)butanoic acid
CID 106021463
4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65300087
N-octan-4-ylpentanamide
CID 91803774
4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 103111189

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobutanoic acid?
The IUPAC name of 2,2-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobutanoic acid (CID 106019803) is 2,2-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobutanoic acid is CCCCC(CCC)NC(=O)NC(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobutanoic acid?
The InChIKey is YTCQINWGEYFFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-5-7-9-11(8-6-2)16-14(21)17-12(18)10-15(3,4)13(19)20/h11H,5-10H2,1-4H3,(H,19,20)(H2,16,17,18,21).
What are the key properties of 2,2-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobutanoic acid?
2,2-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobutanoic acid has a molecular weight of 300.40 g/mol, XLogP of 2.67, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 106019803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).