2-[(3-methylsulfanylcyclopentyl)amino]-2-oxoacetic acid

C8H13NO3S — CID 104768128

IUPAC2-[(3-methylsulfanylcyclopentyl)amino]-2-oxoacetic acid
SMILESCSC1CCC(NC(=O)C(=O)O)C1
InChIInChI=1S/C8H13NO3S/c1-13-6-3-2-5(4-6)9-7(10)8(11)12/h5-6H,2-4H2,1H3,(H,9,10)(H,11,12)
InChIKeyWVIUCQLLMCCCJB-UHFFFAOYSA-N
MW203.26 g/mol
LogP0.47
Rot. Bonds2

About 2-[(3-methylsulfanylcyclopentyl)amino]-2-oxoacetic acid

2-[(3-methylsulfanylcyclopentyl)amino]-2-oxoacetic acid (PubChem CID 104768128) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 2-[(3-methylsulfanylcyclopentyl)amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(3-methylsulfanylcyclopentyl)amino]-2-oxoacetic acid
PubChem CID104768128
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name2-[(3-methylsulfanylcyclopentyl)amino]-2-oxoacetic acid
SMILESCSC1CCC(NC(=O)C(=O)O)C1
InChIInChI=1S/C8H13NO3S/c1-13-6-3-2-5(4-6)9-7(10)8(11)12/h5-6H,2-4H2,1H3,(H,9,10)(H,11,12)
InChIKeyWVIUCQLLMCCCJB-UHFFFAOYSA-N
XLogP0.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2R)-2-[(3-methylsulfanylcyclopentyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 114122622
N-methyl-3-methylsulfanylcyclopentan-1-amine
CID 54595737
(2S,4R)-4-hydroxy-1-[(3-methylsulfanylcyclopentyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 114124049
(2R)-2-amino-N-(3-methylsulfanylcyclopentyl)-2-phenylacetamide
CID 103797785
(2S)-2-amino-4-methyl-N-(3-methylsulfanylcyclopentyl)pentanamide
CID 103812526
2-amino-N-(3-methylsulfanylcyclopentyl)butanediamide
CID 103827747
1-(3-hydroxypropyl)-3-[(1R,3S)-3-methylsulfanylcyclopentyl]urea
CID 95968811
2-[methyl-[(3-methylsulfanylcyclopentyl)carbamoyl]amino]butanoic acid
CID 114123994
2-[(3-methylsulfanylcyclopentyl)carbamoyl-propylamino]acetic acid
CID 114124070
3-amino-N-(3-methylsulfanylcyclopentyl)cyclohexane-1-carboxamide
CID 103812491
4-methyl-N-(3-methylsulfanylcyclopentyl)piperidine-4-carboxamide
CID 103840375
2,3,6-trifluoro-N-(3-methylsulfanylcyclopentyl)benzamide
CID 86816211

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylsulfanylcyclopentyl)amino]-2-oxoacetic acid?
The IUPAC name of 2-[(3-methylsulfanylcyclopentyl)amino]-2-oxoacetic acid (CID 104768128) is 2-[(3-methylsulfanylcyclopentyl)amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(3-methylsulfanylcyclopentyl)amino]-2-oxoacetic acid?
The canonical SMILES for 2-[(3-methylsulfanylcyclopentyl)amino]-2-oxoacetic acid is CSC1CCC(NC(=O)C(=O)O)C1.
What is the InChIKey of 2-[(3-methylsulfanylcyclopentyl)amino]-2-oxoacetic acid?
The InChIKey is WVIUCQLLMCCCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-13-6-3-2-5(4-6)9-7(10)8(11)12/h5-6H,2-4H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-[(3-methylsulfanylcyclopentyl)amino]-2-oxoacetic acid?
2-[(3-methylsulfanylcyclopentyl)amino]-2-oxoacetic acid has a molecular weight of 203.26 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylsulfanylcyclopentyl)amino]-2-oxoacetic acid is sourced from PubChem (CID 104768128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).