2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-4-hydroxybutanoic acid

C12H22N2O4S — CID 114124148

IUPAC2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESCCSC1CCC(NC(=O)NC(CCO)C(=O)O)C1
InChIInChI=1S/C12H22N2O4S/c1-2-19-9-4-3-8(7-9)13-12(18)14-10(5-6-15)11(16)17/h8-10,15H,2-7H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyKHNDJYKQRNJCMM-UHFFFAOYSA-N
MW290.38 g/mol
LogP0.80
Rot. Bonds7

About 2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-4-hydroxybutanoic acid

2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-4-hydroxybutanoic acid (PubChem CID 114124148) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is 2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-4-hydroxybutanoic acid
PubChem CID114124148
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESCCSC1CCC(NC(=O)NC(CCO)C(=O)O)C1
InChIInChI=1S/C12H22N2O4S/c1-2-19-9-4-3-8(7-9)13-12(18)14-10(5-6-15)11(16)17/h8-10,15H,2-7H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyKHNDJYKQRNJCMM-UHFFFAOYSA-N
XLogP0.80
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-3-methylbutanoic acid
CID 113364179
1-(3-ethylsulfanylcyclohexyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 111751203
1-(3-ethylsulfanylcyclopentyl)-3-[(1S)-2-hydroxy-1-phenylethyl]urea
CID 110007137
(2R)-2-(cycloheptylcarbamoylamino)-4-hydroxybutanoic acid
CID 114005381
(2R)-2-(cyclopropylcarbamoylamino)pentanoic acid
CID 107564781
(2S)-4-hydroxy-2-[(1-methylpiperidin-4-yl)carbamoylamino]butanoic acid
CID 107826156
(2R)-4-hydroxy-2-(oxan-4-ylcarbamoylamino)butanoic acid
CID 107826347
1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea
CID 98773175
2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 114124290
(2R)-4-hydroxy-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]butanoic acid
CID 107826759
4-hydroxy-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]butanoic acid
CID 54949791
(2R)-2-(cyclopent-3-en-1-ylcarbamoylamino)-4-hydroxybutanoic acid
CID 107829012

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-4-hydroxybutanoic acid (CID 114124148) is 2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-4-hydroxybutanoic acid is CCSC1CCC(NC(=O)NC(CCO)C(=O)O)C1.
What is the InChIKey of 2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-4-hydroxybutanoic acid?
The InChIKey is KHNDJYKQRNJCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-2-19-9-4-3-8(7-9)13-12(18)14-10(5-6-15)11(16)17/h8-10,15H,2-7H2,1H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-4-hydroxybutanoic acid?
2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-4-hydroxybutanoic acid has a molecular weight of 290.38 g/mol, XLogP of 0.80, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 114124148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).