4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid

C10H16N2O4 — CID 106232166

IUPAC4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
SMILESC#CC(CC)NC(=O)NC(CCO)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-3-7(4-2)11-10(16)12-8(5-6-13)9(14)15/h1,7-8,13H,4-6H2,2H3,(H,14,15)(H2,11,12,16)
InChIKeyUVGGBPVSZLBHKW-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.47
Rot. Bonds6

About 4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid

4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid (PubChem CID 106232166) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
PubChem CID106232166
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
SMILESC#CC(CC)NC(=O)NC(CCO)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-3-7(4-2)11-10(16)12-8(5-6-13)9(14)15/h1,7-8,13H,4-6H2,2H3,(H,14,15)(H2,11,12,16)
InChIKeyUVGGBPVSZLBHKW-UHFFFAOYSA-N
XLogP-0.47
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232006
2-(pent-1-yn-3-ylcarbamoylamino)pent-4-ynoic acid
CID 106232328
(2R)-4-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232168
2-(but-3-yn-2-ylcarbamoylamino)-4-hydroxybutanoic acid
CID 114418413
(2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232541
(2R)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid
CID 106232347
(2S)-4-amino-4-oxo-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232197
(2R)-4-hydroxy-2-(prop-2-ynylcarbamoylamino)butanoic acid
CID 107825465
(2R)-4-hydroxy-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)butanoic acid
CID 107829130
(2S)-4-hydroxy-2-(2-methylpentan-3-ylcarbamoylamino)butanoic acid
CID 107826796
(2R)-4-hydroxy-2-(methylcarbamoylamino)butanoic acid
CID 91507162
3-(4-hydroxyphenyl)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid
CID 106232013

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid?
The IUPAC name of 4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid (CID 106232166) is 4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid is C#CC(CC)NC(=O)NC(CCO)C(=O)O.
What is the InChIKey of 4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid?
The InChIKey is UVGGBPVSZLBHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-3-7(4-2)11-10(16)12-8(5-6-13)9(14)15/h1,7-8,13H,4-6H2,2H3,(H,14,15)(H2,11,12,16).
What are the key properties of 4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid?
4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid has a molecular weight of 228.25 g/mol, XLogP of -0.47, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 106232166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).