methyl 2-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate

C16H22N2O3S — CID 119775531

IUPACmethyl 2-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate
SMILESCOC(=O)CSCc1cccc(NC(=O)C2CCC(N)C2)c1
InChIInChI=1S/C16H22N2O3S/c1-21-15(19)10-22-9-11-3-2-4-14(7-11)18-16(20)12-5-6-13(17)8-12/h2-4,7,12-13H,5-6,8-10,17H2,1H3,(H,18,20)
InChIKeyCHTDWPDTTQBVHL-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.16
Rot. Bonds6

About methyl 2-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate

methyl 2-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate (PubChem CID 119775531) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is methyl 2-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate
PubChem CID119775531
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Namemethyl 2-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate
SMILESCOC(=O)CSCc1cccc(NC(=O)C2CCC(N)C2)c1
InChIInChI=1S/C16H22N2O3S/c1-21-15(19)10-22-9-11-3-2-4-14(7-11)18-16(20)12-5-6-13(17)8-12/h2-4,7,12-13H,5-6,8-10,17H2,1H3,(H,18,20)
InChIKeyCHTDWPDTTQBVHL-UHFFFAOYSA-N
XLogP2.16
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate with MolForge

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Related Compounds

methyl 3-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride
CID 119775578
methyl 2-[[3-(pyrrolidine-3-carbonylamino)phenyl]methylsulfanyl]acetate
CID 119775567
3-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]cyclopentane-1-carboxamide
CID 119801057
methyl 2-[[3-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 119775532
methyl 2-[[3-(piperidine-3-carbonylamino)phenyl]methylsulfanyl]acetate;hydrochloride
CID 119318862
4-[[3-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122079391
3-amino-N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]cyclopentane-1-carboxamide
CID 119899017
3-amino-N-[3-(2-butoxyethoxymethyl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119754336
cis-(1S,3R)-3-amino-N-(3-phenylphenyl)cyclopentane-1-carboxamide
CID 56906171
3-amino-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]cyclopentane-1-carboxamide
CID 119732249
methyl 3-[4-[(3-aminocyclopentanecarbonyl)amino]phenyl]propanoate
CID 119775675
3-amino-N-[3-(methylsulfinylmethyl)phenyl]cyclohexane-1-carboxamide
CID 119790385

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate?
The IUPAC name of methyl 2-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate (CID 119775531) is methyl 2-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate is COC(=O)CSCc1cccc(NC(=O)C2CCC(N)C2)c1.
What is the InChIKey of methyl 2-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate?
The InChIKey is CHTDWPDTTQBVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-21-15(19)10-22-9-11-3-2-4-14(7-11)18-16(20)12-5-6-13(17)8-12/h2-4,7,12-13H,5-6,8-10,17H2,1H3,(H,18,20).
What are the key properties of methyl 2-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate?
methyl 2-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate has a molecular weight of 322.43 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate is sourced from PubChem (CID 119775531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).