3-methyl-5-oxo-5-(2-prop-2-enylsulfanylethylamino)pentanoic acid

C11H19NO3S — CID 106426614

IUPAC3-methyl-5-oxo-5-(2-prop-2-enylsulfanylethylamino)pentanoic acid
SMILESC=CCSCCNC(=O)CC(C)CC(=O)O
InChIInChI=1S/C11H19NO3S/c1-3-5-16-6-4-12-10(13)7-9(2)8-11(14)15/h3,9H,1,4-8H2,2H3,(H,12,13)(H,14,15)
InChIKeyYEVMVUSWXGOUOS-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.52
Rot. Bonds9

About 3-methyl-5-oxo-5-(2-prop-2-enylsulfanylethylamino)pentanoic acid

3-methyl-5-oxo-5-(2-prop-2-enylsulfanylethylamino)pentanoic acid (PubChem CID 106426614) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 3-methyl-5-oxo-5-(2-prop-2-enylsulfanylethylamino)pentanoic acid.

Molecular Properties

Compound Name3-methyl-5-oxo-5-(2-prop-2-enylsulfanylethylamino)pentanoic acid
PubChem CID106426614
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name3-methyl-5-oxo-5-(2-prop-2-enylsulfanylethylamino)pentanoic acid
SMILESC=CCSCCNC(=O)CC(C)CC(=O)O
InChIInChI=1S/C11H19NO3S/c1-3-5-16-6-4-12-10(13)7-9(2)8-11(14)15/h3,9H,1,4-8H2,2H3,(H,12,13)(H,14,15)
InChIKeyYEVMVUSWXGOUOS-UHFFFAOYSA-N
XLogP1.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methyl-3-oxo-3-(2-prop-2-enylsulfanylethylamino)propanoic acid
CID 106433133
3-[ethyl(2-prop-2-enylsulfanylethylcarbamoyl)amino]butanoic acid
CID 106430357
N-(2-prop-2-enylsulfanylethyl)-2-sulfanylpropanamide
CID 106433479
3-methyl-N-(2-prop-2-enylsulfanylethyl)-2-sulfanylbutanamide
CID 106433485
5-(3-ethenoxypropylamino)-3-methyl-5-oxopentanoic acid
CID 62964547
4-methyl-2-(2-prop-2-enylsulfanylethylcarbamoylamino)pentanoic acid
CID 113363770
2-[1-(2-prop-2-enylsulfanylethylcarbamoyl)azetidin-3-yl]propanoic acid
CID 106430852
5-(3-hydroxypropylamino)-3-methyl-5-oxopentanoic acid
CID 62966087
3-(ethylamino)-2-methyl-N-(2-prop-2-enylsulfanylethyl)propanamide
CID 106427513
3-phenyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
CID 106430587
(2S,3S)-2-amino-3-methyl-N-(2-prop-2-enylsulfanylethyl)pentanamide
CID 103833010
(2R)-3-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
CID 106430766

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-5-(2-prop-2-enylsulfanylethylamino)pentanoic acid?
The IUPAC name of 3-methyl-5-oxo-5-(2-prop-2-enylsulfanylethylamino)pentanoic acid (CID 106426614) is 3-methyl-5-oxo-5-(2-prop-2-enylsulfanylethylamino)pentanoic acid.
What is the SMILES notation for 3-methyl-5-oxo-5-(2-prop-2-enylsulfanylethylamino)pentanoic acid?
The canonical SMILES for 3-methyl-5-oxo-5-(2-prop-2-enylsulfanylethylamino)pentanoic acid is C=CCSCCNC(=O)CC(C)CC(=O)O.
What is the InChIKey of 3-methyl-5-oxo-5-(2-prop-2-enylsulfanylethylamino)pentanoic acid?
The InChIKey is YEVMVUSWXGOUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-3-5-16-6-4-12-10(13)7-9(2)8-11(14)15/h3,9H,1,4-8H2,2H3,(H,12,13)(H,14,15).
What are the key properties of 3-methyl-5-oxo-5-(2-prop-2-enylsulfanylethylamino)pentanoic acid?
3-methyl-5-oxo-5-(2-prop-2-enylsulfanylethylamino)pentanoic acid has a molecular weight of 245.34 g/mol, XLogP of 1.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-5-(2-prop-2-enylsulfanylethylamino)pentanoic acid is sourced from PubChem (CID 106426614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).