3-[(2-ethylsulfanylcyclopentyl)carbamoylamino]-2,2-dimethylpropanoic acid

C13H24N2O3S — CID 114121881

IUPAC3-[(2-ethylsulfanylcyclopentyl)carbamoylamino]-2,2-dimethylpropanoic acid
SMILESCCSC1CCCC1NC(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C13H24N2O3S/c1-4-19-10-7-5-6-9(10)15-12(18)14-8-13(2,3)11(16)17/h9-10H,4-8H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyHUNWQYCWOJDGKY-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.07
Rot. Bonds6

About 3-[(2-ethylsulfanylcyclopentyl)carbamoylamino]-2,2-dimethylpropanoic acid

3-[(2-ethylsulfanylcyclopentyl)carbamoylamino]-2,2-dimethylpropanoic acid (PubChem CID 114121881) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 3-[(2-ethylsulfanylcyclopentyl)carbamoylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2-ethylsulfanylcyclopentyl)carbamoylamino]-2,2-dimethylpropanoic acid
PubChem CID114121881
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name3-[(2-ethylsulfanylcyclopentyl)carbamoylamino]-2,2-dimethylpropanoic acid
SMILESCCSC1CCCC1NC(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C13H24N2O3S/c1-4-19-10-7-5-6-9(10)15-12(18)14-8-13(2,3)11(16)17/h9-10H,4-8H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyHUNWQYCWOJDGKY-UHFFFAOYSA-N
XLogP2.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(Cyclopentylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237251
2-[2-(Cyclopentylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237402
3-[[Methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid
CID 61199303
2-Methyl-3-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid
CID 62669758
3-[2-(Cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64915882
2,2,3-Trimethyl-3-(thiolan-2-ylmethylcarbamoylamino)butanoic acid
CID 80585719
3-[Ethyl(thiolan-2-ylmethylcarbamoyl)amino]butanoic acid
CID 80585825
3-[Cyclopropyl(thiolan-2-ylmethylcarbamoyl)amino]propanoic acid
CID 80585871
3-[Methyl(thiolan-2-ylmethylcarbamoyl)amino]propanoic acid
CID 80586424
3-Methyl-3-(thiolan-2-ylmethylcarbamoylamino)butanoic acid
CID 80586461
2-[(Thiolan-2-ylmethylcarbamoylamino)methyl]butanoic acid
CID 80586518
2-Methyl-3-(thiolan-2-ylmethylcarbamoylamino)propanoic acid
CID 80586544

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylsulfanylcyclopentyl)carbamoylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2-ethylsulfanylcyclopentyl)carbamoylamino]-2,2-dimethylpropanoic acid (CID 114121881) is 3-[(2-ethylsulfanylcyclopentyl)carbamoylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2-ethylsulfanylcyclopentyl)carbamoylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2-ethylsulfanylcyclopentyl)carbamoylamino]-2,2-dimethylpropanoic acid is CCSC1CCCC1NC(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 3-[(2-ethylsulfanylcyclopentyl)carbamoylamino]-2,2-dimethylpropanoic acid?
The InChIKey is HUNWQYCWOJDGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-4-19-10-7-5-6-9(10)15-12(18)14-8-13(2,3)11(16)17/h9-10H,4-8H2,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(2-ethylsulfanylcyclopentyl)carbamoylamino]-2,2-dimethylpropanoic acid?
3-[(2-ethylsulfanylcyclopentyl)carbamoylamino]-2,2-dimethylpropanoic acid has a molecular weight of 288.41 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylsulfanylcyclopentyl)carbamoylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 114121881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).