2-(but-3-yn-2-ylcarbamoylamino)-4-hydroxybutanoic acid

C9H14N2O4 — CID 114418413

IUPAC2-(but-3-yn-2-ylcarbamoylamino)-4-hydroxybutanoic acid
SMILESC#CC(C)NC(=O)NC(CCO)C(=O)O
InChIInChI=1S/C9H14N2O4/c1-3-6(2)10-9(15)11-7(4-5-12)8(13)14/h1,6-7,12H,4-5H2,2H3,(H,13,14)(H2,10,11,15)
InChIKeyBKYBHFAVQSOMTE-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.86
Rot. Bonds5

About 2-(but-3-yn-2-ylcarbamoylamino)-4-hydroxybutanoic acid

2-(but-3-yn-2-ylcarbamoylamino)-4-hydroxybutanoic acid (PubChem CID 114418413) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-(but-3-yn-2-ylcarbamoylamino)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-(but-3-yn-2-ylcarbamoylamino)-4-hydroxybutanoic acid
PubChem CID114418413
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name2-(but-3-yn-2-ylcarbamoylamino)-4-hydroxybutanoic acid
SMILESC#CC(C)NC(=O)NC(CCO)C(=O)O
InChIInChI=1S/C9H14N2O4/c1-3-6(2)10-9(15)11-7(4-5-12)8(13)14/h1,6-7,12H,4-5H2,2H3,(H,13,14)(H2,10,11,15)
InChIKeyBKYBHFAVQSOMTE-UHFFFAOYSA-N
XLogP-0.86
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.86
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

2-(but-3-yn-2-ylcarbamoylamino)-4-methoxybutanoic acid
CID 114418561
(2R)-2-(but-3-yn-2-ylcarbamoylamino)-4-methylpentanoic acid
CID 104921710
2-(but-3-yn-2-ylcarbamoylamino)-4-methylpentanoic acid
CID 114418524
4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232166
(2R)-4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232006
2-(but-3-yn-2-ylcarbamoylamino)-4-phenylbutanoic acid
CID 114920730
(2R)-4-hydroxy-2-(prop-2-ynylcarbamoylamino)butanoic acid
CID 107825465
(2R)-4-hydroxy-2-(methylcarbamoylamino)butanoic acid
CID 91507162
2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-hydroxybutanoic acid
CID 61227753
(2R)-4-hydroxy-2-(2-methylbut-3-yn-2-ylcarbamoylamino)butanoic acid
CID 107827927
(2S)-4-hydroxy-2-(2-methylpentan-3-ylcarbamoylamino)butanoic acid
CID 107826796
2-(1-cyclopropylethylcarbamoylamino)-4-hydroxybutanoic acid
CID 61230073

Frequently Asked Questions

What is the IUPAC name of 2-(but-3-yn-2-ylcarbamoylamino)-4-hydroxybutanoic acid?
The IUPAC name of 2-(but-3-yn-2-ylcarbamoylamino)-4-hydroxybutanoic acid (CID 114418413) is 2-(but-3-yn-2-ylcarbamoylamino)-4-hydroxybutanoic acid.
What is the SMILES notation for 2-(but-3-yn-2-ylcarbamoylamino)-4-hydroxybutanoic acid?
The canonical SMILES for 2-(but-3-yn-2-ylcarbamoylamino)-4-hydroxybutanoic acid is C#CC(C)NC(=O)NC(CCO)C(=O)O.
What is the InChIKey of 2-(but-3-yn-2-ylcarbamoylamino)-4-hydroxybutanoic acid?
The InChIKey is BKYBHFAVQSOMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-3-6(2)10-9(15)11-7(4-5-12)8(13)14/h1,6-7,12H,4-5H2,2H3,(H,13,14)(H2,10,11,15).
What are the key properties of 2-(but-3-yn-2-ylcarbamoylamino)-4-hydroxybutanoic acid?
2-(but-3-yn-2-ylcarbamoylamino)-4-hydroxybutanoic acid has a molecular weight of 214.22 g/mol, XLogP of -0.86, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-yn-2-ylcarbamoylamino)-4-hydroxybutanoic acid is sourced from PubChem (CID 114418413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).