4-hydroxy-2-(pent-3-ynylcarbamoylamino)butanoic acid

C10H16N2O4 — CID 116644911

IUPAC4-hydroxy-2-(pent-3-ynylcarbamoylamino)butanoic acid
SMILESCC#CCCNC(=O)NC(CCO)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-2-3-4-6-11-10(16)12-8(5-7-13)9(14)15/h8,13H,4-7H2,1H3,(H,14,15)(H2,11,12,16)
InChIKeyDKJMXZVOYUTLKZ-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.47
Rot. Bonds6

About 4-hydroxy-2-(pent-3-ynylcarbamoylamino)butanoic acid

4-hydroxy-2-(pent-3-ynylcarbamoylamino)butanoic acid (PubChem CID 116644911) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-hydroxy-2-(pent-3-ynylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-(pent-3-ynylcarbamoylamino)butanoic acid
PubChem CID116644911
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name4-hydroxy-2-(pent-3-ynylcarbamoylamino)butanoic acid
SMILESCC#CCCNC(=O)NC(CCO)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-2-3-4-6-11-10(16)12-8(5-7-13)9(14)15/h8,13H,4-7H2,1H3,(H,14,15)(H2,11,12,16)
InChIKeyDKJMXZVOYUTLKZ-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-methylsulfanyl-2-(pent-3-ynylcarbamoylamino)butanoic acid
CID 104805658
(2R)-5-methoxy-5-oxo-2-(pent-3-ynylcarbamoylamino)pentanoic acid
CID 114005886
2-(pent-3-ynylcarbamoylamino)pent-4-ynoic acid
CID 116644889
(2S)-4-hydroxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 107827283
2-(hex-5-ynylcarbamoylamino)-4-hydroxybutanoic acid
CID 106216120
(2R)-4-hydroxy-2-(prop-2-ynylcarbamoylamino)butanoic acid
CID 107825465
(2R)-4-hydroxy-2-(methylcarbamoylamino)butanoic acid
CID 91507162
(2S)-2-(but-3-enylcarbamoylamino)-4-hydroxybutanoic acid
CID 107828972
(2S)-4-hydroxy-2-(2-sulfamoylethylcarbamoylamino)butanoic acid
CID 107826259
(2R)-4-hydroxy-2-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid
CID 106340659
(2S)-4-hydroxy-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]butanoic acid
CID 107827554
(2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid
CID 107827216

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(pent-3-ynylcarbamoylamino)butanoic acid?
The IUPAC name of 4-hydroxy-2-(pent-3-ynylcarbamoylamino)butanoic acid (CID 116644911) is 4-hydroxy-2-(pent-3-ynylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-hydroxy-2-(pent-3-ynylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-hydroxy-2-(pent-3-ynylcarbamoylamino)butanoic acid is CC#CCCNC(=O)NC(CCO)C(=O)O.
What is the InChIKey of 4-hydroxy-2-(pent-3-ynylcarbamoylamino)butanoic acid?
The InChIKey is DKJMXZVOYUTLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-2-3-4-6-11-10(16)12-8(5-7-13)9(14)15/h8,13H,4-7H2,1H3,(H,14,15)(H2,11,12,16).
What are the key properties of 4-hydroxy-2-(pent-3-ynylcarbamoylamino)butanoic acid?
4-hydroxy-2-(pent-3-ynylcarbamoylamino)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-3-ynylcarbamoylamino)butanoic acid is sourced from PubChem (CID 116644911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).