2-(hex-5-yn-3-ylcarbamoylamino)-2-methylpentanoic acid

C13H22N2O3 — CID 113364079

IUPAC2-(hex-5-yn-3-ylcarbamoylamino)-2-methylpentanoic acid
SMILESC#CCC(CC)NC(=O)NC(C)(CCC)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-5-8-10(7-3)14-12(18)15-13(4,9-6-2)11(16)17/h1,10H,6-9H2,2-4H3,(H,16,17)(H2,14,15,18)
InChIKeyVLJIBBMZLHMFGI-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.73
Rot. Bonds7

About 2-(hex-5-yn-3-ylcarbamoylamino)-2-methylpentanoic acid

2-(hex-5-yn-3-ylcarbamoylamino)-2-methylpentanoic acid (PubChem CID 113364079) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(hex-5-yn-3-ylcarbamoylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name2-(hex-5-yn-3-ylcarbamoylamino)-2-methylpentanoic acid
PubChem CID113364079
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-(hex-5-yn-3-ylcarbamoylamino)-2-methylpentanoic acid
SMILESC#CCC(CC)NC(=O)NC(C)(CCC)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-5-8-10(7-3)14-12(18)15-13(4,9-6-2)11(16)17/h1,10H,6-9H2,2-4H3,(H,16,17)(H2,14,15,18)
InChIKeyVLJIBBMZLHMFGI-UHFFFAOYSA-N
XLogP1.73
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]-2-methylpentanoic acid
CID 103997662
(2R)-2-(hex-5-yn-3-ylcarbamoylamino)-4-methylpentanoic acid
CID 104864322
2-methyl-2-(2-methylbutanoylamino)pentanoic acid
CID 43618557
2-methyl-2-(4-methylsulfinylbutan-2-ylcarbamoylamino)pentanoic acid
CID 113493661
2-methyl-2-(1-phenylethylcarbamoylamino)pentanoic acid
CID 61187475
2,2,2-trifluoro-N-hex-5-yn-3-ylacetamide
CID 115647459
2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]pentanoic acid
CID 103309128
1-tert-butyl-3-(1-cyanobutan-2-yl)urea
CID 62646888
2-(2,3-dimethylpentanoylamino)-2-methylpentanoic acid
CID 120517032
2-(butylcarbamoylamino)-2-methylpentanoic acid
CID 43619164
2-methyl-2-(pentan-2-ylcarbamoylamino)butanoic acid
CID 79798870
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 39870673

Frequently Asked Questions

What is the IUPAC name of 2-(hex-5-yn-3-ylcarbamoylamino)-2-methylpentanoic acid?
The IUPAC name of 2-(hex-5-yn-3-ylcarbamoylamino)-2-methylpentanoic acid (CID 113364079) is 2-(hex-5-yn-3-ylcarbamoylamino)-2-methylpentanoic acid.
What is the SMILES notation for 2-(hex-5-yn-3-ylcarbamoylamino)-2-methylpentanoic acid?
The canonical SMILES for 2-(hex-5-yn-3-ylcarbamoylamino)-2-methylpentanoic acid is C#CCC(CC)NC(=O)NC(C)(CCC)C(=O)O.
What is the InChIKey of 2-(hex-5-yn-3-ylcarbamoylamino)-2-methylpentanoic acid?
The InChIKey is VLJIBBMZLHMFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-5-8-10(7-3)14-12(18)15-13(4,9-6-2)11(16)17/h1,10H,6-9H2,2-4H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-(hex-5-yn-3-ylcarbamoylamino)-2-methylpentanoic acid?
2-(hex-5-yn-3-ylcarbamoylamino)-2-methylpentanoic acid has a molecular weight of 254.33 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hex-5-yn-3-ylcarbamoylamino)-2-methylpentanoic acid is sourced from PubChem (CID 113364079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).