2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoacetic acid

C8H15NO3S — CID 104768118

IUPAC2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoacetic acid
SMILESCCSCCC(C)NC(=O)C(=O)O
InChIInChI=1S/C8H15NO3S/c1-3-13-5-4-6(2)9-7(10)8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyFPDQJRJNIOTLKZ-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.72
Rot. Bonds5

About 2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoacetic acid

2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoacetic acid (PubChem CID 104768118) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoacetic acid
PubChem CID104768118
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoacetic acid
SMILESCCSCCC(C)NC(=O)C(=O)O
InChIInChI=1S/C8H15NO3S/c1-3-13-5-4-6(2)9-7(10)8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyFPDQJRJNIOTLKZ-UHFFFAOYSA-N
XLogP0.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethylsulfanylbutan-2-yl)-2-methylpropanamide
CID 115662209
2-amino-N-(4-ethylsulfanylbutan-2-yl)acetamide
CID 115734463
2-[2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
CID 104588503
(3R)-N-[(2S)-4-ethylsulfanylbutan-2-yl]-3-methylpyrrolidine-1-carboxamide
CID 97030100
2-amino-N-(4-ethylsulfanylbutan-2-yl)butanamide
CID 115734470
2-(5-methylhexan-2-ylamino)-2-oxoacetic acid
CID 63925332
(2S)-4-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 114007752
(2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104910637
3-amino-N-(4-ethylsulfanylbutan-2-yl)-3-methylbutanamide
CID 115740017
3-amino-N-(4-ethylsulfanylbutan-2-yl)-2,2-dimethylpropanamide
CID 115740019
(2S,3S)-2-amino-N-(4-ethylsulfanylbutan-2-yl)-3-methylpentanamide
CID 103833178
2-(2-ethylsulfanylethyl)propanedioic acid
CID 87754532

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoacetic acid?
The IUPAC name of 2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoacetic acid (CID 104768118) is 2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoacetic acid.
What is the SMILES notation for 2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoacetic acid?
The canonical SMILES for 2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoacetic acid is CCSCCC(C)NC(=O)C(=O)O.
What is the InChIKey of 2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoacetic acid?
The InChIKey is FPDQJRJNIOTLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-3-13-5-4-6(2)9-7(10)8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoacetic acid?
2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoacetic acid has a molecular weight of 205.28 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoacetic acid is sourced from PubChem (CID 104768118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).