4-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)butanoic acid

C10H18N2O4S — CID 106430687

IUPAC4-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)butanoic acid
SMILESC=CCSCCNC(=O)NC(CCO)C(=O)O
InChIInChI=1S/C10H18N2O4S/c1-2-6-17-7-4-11-10(16)12-8(3-5-13)9(14)15/h2,8,13H,1,3-7H2,(H,14,15)(H2,11,12,16)
InChIKeyHUQXKQSCOCGVHG-UHFFFAOYSA-N
MW262.33 g/mol
LogP0.04
Rot. Bonds9

About 4-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)butanoic acid

4-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)butanoic acid (PubChem CID 106430687) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is 4-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)butanoic acid
PubChem CID106430687
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name4-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)butanoic acid
SMILESC=CCSCCNC(=O)NC(CCO)C(=O)O
InChIInChI=1S/C10H18N2O4S/c1-2-6-17-7-4-11-10(16)12-8(3-5-13)9(14)15/h2,8,13H,1,3-7H2,(H,14,15)(H2,11,12,16)
InChIKeyHUQXKQSCOCGVHG-UHFFFAOYSA-N
XLogP0.04
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
CID 106430766
(2S)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)hexanoic acid
CID 106430717
4-methyl-2-(2-prop-2-enylsulfanylethylcarbamoylamino)pentanoic acid
CID 113363770
(2S)-2-(but-3-enylcarbamoylamino)-4-hydroxybutanoic acid
CID 107828972
(2S)-3-(1H-imidazol-5-yl)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
CID 106430735
2-methyl-3-oxo-3-(2-prop-2-enylsulfanylethylamino)propanoic acid
CID 106433133
(2S)-4-hydroxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 107827283
(2S)-4-hydroxy-2-(2-sulfamoylethylcarbamoylamino)butanoic acid
CID 107826259
2-(2-prop-2-enylsulfanylethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 106430661
3-phenyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
CID 106430587
(2S)-4-hydroxy-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 103845923
4-hydroxy-2-(2-methylprop-2-enylcarbamoylamino)butanoic acid
CID 114618138

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)butanoic acid?
The IUPAC name of 4-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)butanoic acid (CID 106430687) is 4-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)butanoic acid is C=CCSCCNC(=O)NC(CCO)C(=O)O.
What is the InChIKey of 4-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)butanoic acid?
The InChIKey is HUQXKQSCOCGVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-2-6-17-7-4-11-10(16)12-8(3-5-13)9(14)15/h2,8,13H,1,3-7H2,(H,14,15)(H2,11,12,16).
What are the key properties of 4-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)butanoic acid?
4-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)butanoic acid has a molecular weight of 262.33 g/mol, XLogP of 0.04, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 106430687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).