2-[1-(3-methylsulfanylpropylcarbamoylamino)cyclopentyl]acetic acid

C12H22N2O3S — CID 64701320

IUPAC2-[1-(3-methylsulfanylpropylcarbamoylamino)cyclopentyl]acetic acid
SMILESCSCCCNC(=O)NC1(CC(=O)O)CCCC1
InChIInChI=1S/C12H22N2O3S/c1-18-8-4-7-13-11(17)14-12(9-10(15)16)5-2-3-6-12/h2-9H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyIUAOEAFDFVNCPH-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.83
Rot. Bonds7

About 2-[1-(3-methylsulfanylpropylcarbamoylamino)cyclopentyl]acetic acid

2-[1-(3-methylsulfanylpropylcarbamoylamino)cyclopentyl]acetic acid (PubChem CID 64701320) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[1-(3-methylsulfanylpropylcarbamoylamino)cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-methylsulfanylpropylcarbamoylamino)cyclopentyl]acetic acid
PubChem CID64701320
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-[1-(3-methylsulfanylpropylcarbamoylamino)cyclopentyl]acetic acid
SMILESCSCCCNC(=O)NC1(CC(=O)O)CCCC1
InChIInChI=1S/C12H22N2O3S/c1-18-8-4-7-13-11(17)14-12(9-10(15)16)5-2-3-6-12/h2-9H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyIUAOEAFDFVNCPH-UHFFFAOYSA-N
XLogP1.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-(Trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentyl]acetic acid
CID 106431507
2-[1-[2-(Trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexyl]acetic acid
CID 106431679
5-[(2S,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid
CID 71022611
5-[(2S,3S,4S)-3,4-dimethyl-3-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid
CID 71212541
(6S)-7-(carbamoylamino)-6-[(2S)-2-methylbutyl]sulfanylheptanoic acid
CID 89390652
7-[[Methyl(thiolan-3-yl)carbamoyl]amino]heptanoic acid
CID 61198738
3-(3-Methylsulfanylpropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63957299
1-[(2-Methyl-3-methylsulfanylpropyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 63957532
1-(3-Methylsulfanylpropylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 63957723
7-[(2-Methyl-3-methylsulfanylpropyl)carbamoylamino]heptanoic acid
CID 63957732
1-(2-Methylsulfanylethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 63957917
3-[(2-Methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63957954

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylsulfanylpropylcarbamoylamino)cyclopentyl]acetic acid?
The IUPAC name of 2-[1-(3-methylsulfanylpropylcarbamoylamino)cyclopentyl]acetic acid (CID 64701320) is 2-[1-(3-methylsulfanylpropylcarbamoylamino)cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-(3-methylsulfanylpropylcarbamoylamino)cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-(3-methylsulfanylpropylcarbamoylamino)cyclopentyl]acetic acid is CSCCCNC(=O)NC1(CC(=O)O)CCCC1.
What is the InChIKey of 2-[1-(3-methylsulfanylpropylcarbamoylamino)cyclopentyl]acetic acid?
The InChIKey is IUAOEAFDFVNCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-18-8-4-7-13-11(17)14-12(9-10(15)16)5-2-3-6-12/h2-9H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-[1-(3-methylsulfanylpropylcarbamoylamino)cyclopentyl]acetic acid?
2-[1-(3-methylsulfanylpropylcarbamoylamino)cyclopentyl]acetic acid has a molecular weight of 274.39 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylsulfanylpropylcarbamoylamino)cyclopentyl]acetic acid is sourced from PubChem (CID 64701320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).