4-(hex-1-yn-3-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid

C13H20N2O4 — CID 114161407

IUPAC4-(hex-1-yn-3-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid
SMILESC#CC(CCC)NC(=O)NC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C13H20N2O4/c1-5-7-9(6-2)14-12(19)15-10(16)8-13(3,4)11(17)18/h2,9H,5,7-8H2,1,3-4H3,(H,17,18)(H2,14,15,16,19)
InChIKeyVZGSGRQGRMIMSJ-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.12
Rot. Bonds6

About 4-(hex-1-yn-3-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid

4-(hex-1-yn-3-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 114161407) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-(hex-1-yn-3-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(hex-1-yn-3-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID114161407
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name4-(hex-1-yn-3-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid
SMILESC#CC(CCC)NC(=O)NC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C13H20N2O4/c1-5-7-9(6-2)14-12(19)15-10(16)8-13(3,4)11(17)18/h2,9H,5,7-8H2,1,3-4H3,(H,17,18)(H2,14,15,16,19)
InChIKeyVZGSGRQGRMIMSJ-UHFFFAOYSA-N
XLogP1.12
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(hex-1-yn-3-ylcarbamoyl)acetamide
CID 106232693
2,2-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobutanoic acid
CID 106019803
4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 104828621
(2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232541
2,2-dimethyl-4-(6-methylheptan-2-ylcarbamoylamino)-4-oxobutanoic acid
CID 65300238
2-(hex-1-yn-3-ylamino)-2-oxoacetic acid
CID 106232888
4-(1-ethoxypropan-2-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65301594
(2S)-3-(hex-1-yn-3-ylcarbamoylamino)-2-hydroxypropanoic acid
CID 106232614
4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65300087
4-tert-butyl-N-hex-1-yn-3-ylbenzamide
CID 106228291
4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 103111189
2-cyano-N-hex-1-yn-3-yl-2-methylpropanamide
CID 103529089

Frequently Asked Questions

What is the IUPAC name of 4-(hex-1-yn-3-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(hex-1-yn-3-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid (CID 114161407) is 4-(hex-1-yn-3-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(hex-1-yn-3-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(hex-1-yn-3-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid is C#CC(CCC)NC(=O)NC(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 4-(hex-1-yn-3-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is VZGSGRQGRMIMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-5-7-9(6-2)14-12(19)15-10(16)8-13(3,4)11(17)18/h2,9H,5,7-8H2,1,3-4H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 4-(hex-1-yn-3-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid?
4-(hex-1-yn-3-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 268.31 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hex-1-yn-3-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 114161407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).