2-(hex-5-ynylcarbamoylamino)-4-hydroxybutanoic acid

C11H18N2O4 — CID 106216120

IUPAC2-(hex-5-ynylcarbamoylamino)-4-hydroxybutanoic acid
SMILESC#CCCCCNC(=O)NC(CCO)C(=O)O
InChIInChI=1S/C11H18N2O4/c1-2-3-4-5-7-12-11(17)13-9(6-8-14)10(15)16/h1,9,14H,3-8H2,(H,15,16)(H2,12,13,17)
InChIKeyBWNCOYKSVXASDO-UHFFFAOYSA-N
MW242.27 g/mol
LogP-0.08
Rot. Bonds8

About 2-(hex-5-ynylcarbamoylamino)-4-hydroxybutanoic acid

2-(hex-5-ynylcarbamoylamino)-4-hydroxybutanoic acid (PubChem CID 106216120) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-(hex-5-ynylcarbamoylamino)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-(hex-5-ynylcarbamoylamino)-4-hydroxybutanoic acid
PubChem CID106216120
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name2-(hex-5-ynylcarbamoylamino)-4-hydroxybutanoic acid
SMILESC#CCCCCNC(=O)NC(CCO)C(=O)O
InChIInChI=1S/C11H18N2O4/c1-2-3-4-5-7-12-11(17)13-9(6-8-14)10(15)16/h1,9,14H,3-8H2,(H,15,16)(H2,12,13,17)
InChIKeyBWNCOYKSVXASDO-UHFFFAOYSA-N
XLogP-0.08
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.08
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

(2R)-2-(pent-4-ynylcarbamoylamino)hexanedioic acid
CID 106222858
(2R)-4-hydroxy-2-(prop-2-ynylcarbamoylamino)butanoic acid
CID 107825465
(2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid
CID 107827216
4-hydroxy-2-(pent-3-ynylcarbamoylamino)butanoic acid
CID 116644911
(2R)-4-hydroxy-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)butanoic acid
CID 114005613
(2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 107827205
(2S)-4-hydroxy-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 114139590
(2R)-4-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid
CID 106340386
(2S)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]-4-hydroxybutanoic acid
CID 107829067
(2S)-4-hydroxy-2-(2-sulfamoylethylcarbamoylamino)butanoic acid
CID 107826259
(2S)-2-(but-3-enylcarbamoylamino)-4-hydroxybutanoic acid
CID 107828972
(2S)-4-hydroxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 107827283

Frequently Asked Questions

What is the IUPAC name of 2-(hex-5-ynylcarbamoylamino)-4-hydroxybutanoic acid?
The IUPAC name of 2-(hex-5-ynylcarbamoylamino)-4-hydroxybutanoic acid (CID 106216120) is 2-(hex-5-ynylcarbamoylamino)-4-hydroxybutanoic acid.
What is the SMILES notation for 2-(hex-5-ynylcarbamoylamino)-4-hydroxybutanoic acid?
The canonical SMILES for 2-(hex-5-ynylcarbamoylamino)-4-hydroxybutanoic acid is C#CCCCCNC(=O)NC(CCO)C(=O)O.
What is the InChIKey of 2-(hex-5-ynylcarbamoylamino)-4-hydroxybutanoic acid?
The InChIKey is BWNCOYKSVXASDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-2-3-4-5-7-12-11(17)13-9(6-8-14)10(15)16/h1,9,14H,3-8H2,(H,15,16)(H2,12,13,17).
What are the key properties of 2-(hex-5-ynylcarbamoylamino)-4-hydroxybutanoic acid?
2-(hex-5-ynylcarbamoylamino)-4-hydroxybutanoic acid has a molecular weight of 242.27 g/mol, XLogP of -0.08, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hex-5-ynylcarbamoylamino)-4-hydroxybutanoic acid is sourced from PubChem (CID 106216120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).