3-(but-3-yn-2-ylcarbamoylamino)pentanoic acid

C10H16N2O3 — CID 114418492

IUPAC3-(but-3-yn-2-ylcarbamoylamino)pentanoic acid
SMILESC#CC(C)NC(=O)NC(CC)CC(=O)O
InChIInChI=1S/C10H16N2O3/c1-4-7(3)11-10(15)12-8(5-2)6-9(13)14/h1,7-8H,5-6H2,2-3H3,(H,13,14)(H2,11,12,15)
InChIKeyDEMZIDHXDUUMOD-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.56
Rot. Bonds5

About 3-(but-3-yn-2-ylcarbamoylamino)pentanoic acid

3-(but-3-yn-2-ylcarbamoylamino)pentanoic acid (PubChem CID 114418492) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-(but-3-yn-2-ylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name3-(but-3-yn-2-ylcarbamoylamino)pentanoic acid
PubChem CID114418492
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name3-(but-3-yn-2-ylcarbamoylamino)pentanoic acid
SMILESC#CC(C)NC(=O)NC(CC)CC(=O)O
InChIInChI=1S/C10H16N2O3/c1-4-7(3)11-10(15)12-8(5-2)6-9(13)14/h1,7-8H,5-6H2,2-3H3,(H,13,14)(H2,11,12,15)
InChIKeyDEMZIDHXDUUMOD-UHFFFAOYSA-N
XLogP0.56
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.56
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-(but-3-yn-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 114418650
1-but-3-yn-2-yl-3-(3-methylbutan-2-yl)urea
CID 130891248
(2R)-2-(but-3-yn-2-ylcarbamoylamino)-4-methylpentanoic acid
CID 104921710
2-(but-3-yn-2-ylcarbamoylamino)-4-methylpentanoic acid
CID 114418524
3-(octan-4-ylcarbamoylamino)pentanoic acid
CID 106020637
2-(but-3-yn-2-ylcarbamoylamino)-4-hydroxybutanoic acid
CID 114418413
(2R)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid
CID 106232347
2-(but-3-yn-2-ylcarbamoylamino)-4-methoxybutanoic acid
CID 114418561
(2R)-2-(hex-5-yn-3-ylcarbamoylamino)-4-methylpentanoic acid
CID 104864322
3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232104
3-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232070
2-[[(2S)-but-3-yn-2-yl]amino]acetic acid
CID 135221499

Frequently Asked Questions

What is the IUPAC name of 3-(but-3-yn-2-ylcarbamoylamino)pentanoic acid?
The IUPAC name of 3-(but-3-yn-2-ylcarbamoylamino)pentanoic acid (CID 114418492) is 3-(but-3-yn-2-ylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 3-(but-3-yn-2-ylcarbamoylamino)pentanoic acid?
The canonical SMILES for 3-(but-3-yn-2-ylcarbamoylamino)pentanoic acid is C#CC(C)NC(=O)NC(CC)CC(=O)O.
What is the InChIKey of 3-(but-3-yn-2-ylcarbamoylamino)pentanoic acid?
The InChIKey is DEMZIDHXDUUMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-4-7(3)11-10(15)12-8(5-2)6-9(13)14/h1,7-8H,5-6H2,2-3H3,(H,13,14)(H2,11,12,15).
What are the key properties of 3-(but-3-yn-2-ylcarbamoylamino)pentanoic acid?
3-(but-3-yn-2-ylcarbamoylamino)pentanoic acid has a molecular weight of 212.25 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-3-yn-2-ylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 114418492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).