cis-(1R,3S)-3-(1-ethylsulfanylpropan-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid

C12H22N2O3S — CID 114173670

IUPACcis-(1R,3S)-3-(1-ethylsulfanylpropan-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid
SMILESCCSCC(C)NC(=O)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C12H22N2O3S/c1-3-18-7-8(2)13-12(17)14-10-5-4-9(6-10)11(15)16/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8?,9-,10+/m1/s1
InChIKeyUPSOOIQXBNZYBI-XVBQNVSMSA-N
MW274.39 g/mol
LogP1.68
Rot. Bonds6

About cis-(1R,3S)-3-(1-ethylsulfanylpropan-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-(1-ethylsulfanylpropan-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid (PubChem CID 114173670) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is cis-(1R,3S)-3-(1-ethylsulfanylpropan-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-(1-ethylsulfanylpropan-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid
PubChem CID114173670
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Namecis-(1R,3S)-3-(1-ethylsulfanylpropan-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid
SMILESCCSCC(C)NC(=O)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C12H22N2O3S/c1-3-18-7-8(2)13-12(17)14-10-5-4-9(6-10)11(15)16/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8?,9-,10+/m1/s1
InChIKeyUPSOOIQXBNZYBI-XVBQNVSMSA-N
XLogP1.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,3S)-3-[1-(diethylamino)propan-2-ylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106319618
cis-(1R,3S)-3-[(4-amino-4-oxobutan-2-yl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 114173067
3-[4-(dimethylamino)butan-2-ylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 66032824
cis-(1R,3S)-3-(3-ethylpentan-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 114173004
3-(4-methylsulfanylbutan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 113477952
cis-(1R,3S)-3-(ethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106321445
cis-(1S,3R)-3-[(2-ethylsulfanyl-3-methylbutanoyl)amino]cyclopentane-1-carboxylic acid
CID 120675185
1-(1-ethylsulfanylpropan-2-yl)-3-methylurea
CID 115661079
3-amino-N-(1-ethylsulfanylpropan-2-yl)cyclopentane-1-carboxamide
CID 115739907
1-butan-2-yl-3-cyclopropylurea
CID 45366532
4-(1-cyclopropylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61198859
3-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 102907107

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(1-ethylsulfanylpropan-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-(1-ethylsulfanylpropan-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid (CID 114173670) is cis-(1R,3S)-3-(1-ethylsulfanylpropan-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-(1-ethylsulfanylpropan-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-(1-ethylsulfanylpropan-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid is CCSCC(C)NC(=O)N[C@H]1CC[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-3-(1-ethylsulfanylpropan-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid?
The InChIKey is UPSOOIQXBNZYBI-XVBQNVSMSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-3-18-7-8(2)13-12(17)14-10-5-4-9(6-10)11(15)16/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8?,9-,10+/m1/s1.
What are the key properties of cis-(1R,3S)-3-(1-ethylsulfanylpropan-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-(1-ethylsulfanylpropan-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid has a molecular weight of 274.39 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(1-ethylsulfanylpropan-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114173670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).