3-methoxy-4-[(3-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid

C12H22N2O4S — CID 114124064

IUPAC3-methoxy-4-[(3-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid
SMILESCOC(CNC(=O)NC1CCC(SC)C1)CC(=O)O
InChIInChI=1S/C12H22N2O4S/c1-18-9(6-11(15)16)7-13-12(17)14-8-3-4-10(5-8)19-2/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeySSNKYXFWMSTFFO-UHFFFAOYSA-N
MW290.39 g/mol
LogP1.06
Rot. Bonds7

About 3-methoxy-4-[(3-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid

3-methoxy-4-[(3-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid (PubChem CID 114124064) has the molecular formula C12H22N2O4S and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-methoxy-4-[(3-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(3-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid
PubChem CID114124064
Molecular FormulaC12H22N2O4S
Molecular Weight290.39 g/mol
Exact Mass290.13
IUPAC Name3-methoxy-4-[(3-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid
SMILESCOC(CNC(=O)NC1CCC(SC)C1)CC(=O)O
InChIInChI=1S/C12H22N2O4S/c1-18-9(6-11(15)16)7-13-12(17)14-8-3-4-10(5-8)19-2/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeySSNKYXFWMSTFFO-UHFFFAOYSA-N
XLogP1.06
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyclobutylcarbamoylamino)-3-methoxybutanoic acid
CID 103153423
4-[[2-(cyclopropylamino)acetyl]amino]-3-methoxybutanoic acid
CID 103157367
1-(3-hydroxypropyl)-3-[(1R,3S)-3-methylsulfanylcyclopentyl]urea
CID 95968811
4-[(2-ethylcyclohexyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158850
1-[2-(2-methylpropoxy)ethyl]-3-[(1R,3S)-3-methylsulfanylcyclopentyl]urea
CID 96518459
1-(3-hydroxy-4-methylpentyl)-3-(3-methylsulfanylcyclopentyl)urea
CID 111508784
4-(2-cyclopropylpropanoylamino)-3-methoxybutanoic acid
CID 103153368
2-amino-N-(3-methylsulfanylcyclopentyl)butanediamide
CID 103827747
2-[(3-methylsulfanylcyclopentyl)amino]-2-oxoacetic acid
CID 104768128
3-methoxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
CID 103158259
3-methoxy-4-(pentan-3-ylcarbamoylamino)butanoic acid
CID 103158242
3-methoxy-4-[(1-methylcyclopropyl)carbamoylamino]butanoic acid
CID 103159981

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(3-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid?
The IUPAC name of 3-methoxy-4-[(3-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid (CID 114124064) is 3-methoxy-4-[(3-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[(3-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[(3-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid is COC(CNC(=O)NC1CCC(SC)C1)CC(=O)O.
What is the InChIKey of 3-methoxy-4-[(3-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid?
The InChIKey is SSNKYXFWMSTFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-18-9(6-11(15)16)7-13-12(17)14-8-3-4-10(5-8)19-2/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-methoxy-4-[(3-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid?
3-methoxy-4-[(3-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid has a molecular weight of 290.39 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(3-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 114124064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).