methyl 2-[[3-[(1-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride

C16H23ClN2O3S — CID 119318856

IUPACmethyl 2-[[3-[(1-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride
SMILESCOC(=O)CSCc1cccc(NC(=O)C2(N)CCCC2)c1.Cl
InChIInChI=1S/C16H22N2O3S.ClH/c1-21-14(19)11-22-10-12-5-4-6-13(9-12)18-15(20)16(17)7-2-3-8-16;/h4-6,9H,2-3,7-8,10-11,17H2,1H3,(H,18,20);1H
InChIKeyYIECLRUOOSFYFU-UHFFFAOYSA-N
MW358.89 g/mol
LogP2.72
Rot. Bonds6

About methyl 2-[[3-[(1-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride

methyl 2-[[3-[(1-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride (PubChem CID 119318856) has the molecular formula C16H23ClN2O3S and a molecular weight of 358.89 g/mol. Its IUPAC name is methyl 2-[[3-[(1-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[3-[(1-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride
PubChem CID119318856
Molecular FormulaC16H23ClN2O3S
Molecular Weight358.89 g/mol
Exact Mass358.11
IUPAC Namemethyl 2-[[3-[(1-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride
SMILESCOC(=O)CSCc1cccc(NC(=O)C2(N)CCCC2)c1.Cl
InChIInChI=1S/C16H22N2O3S.ClH/c1-21-14(19)11-22-10-12-5-4-6-13(9-12)18-15(20)16(17)7-2-3-8-16;/h4-6,9H,2-3,7-8,10-11,17H2,1H3,(H,18,20);1H
InChIKeyYIECLRUOOSFYFU-UHFFFAOYSA-N
XLogP2.72
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 120931267
1-amino-N-[3-(methoxymethyl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119288741
1-amino-N-[3-(propan-2-yloxymethyl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119306290
1-amino-N-[3-(methylsulfinylmethyl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119327475
methyl 2-[[3-[4-(methylamino)butanoylamino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 119775526
1-amino-N-(3-methoxyphenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119261882
methyl 2-[[3-[(5-methylfuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetate
CID 167770282
2-[[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 120526278
1-amino-N-[3-(sulfamoylmethyl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119308070
N-[(3-acetamidophenyl)methyl]-1-aminocyclopentane-1-carboxamide;hydrochloride
CID 119280076
methyl 3-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]propanoate;hydrochloride
CID 120931275
1-amino-N-[3-(propan-2-ylsulfonylmethyl)phenyl]cyclopentane-1-carboxamide
CID 119324028

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(1-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride?
The IUPAC name of methyl 2-[[3-[(1-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride (CID 119318856) is methyl 2-[[3-[(1-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[[3-[(1-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[[3-[(1-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride is COC(=O)CSCc1cccc(NC(=O)C2(N)CCCC2)c1.Cl.
What is the InChIKey of methyl 2-[[3-[(1-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride?
The InChIKey is YIECLRUOOSFYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S.ClH/c1-21-14(19)11-22-10-12-5-4-6-13(9-12)18-15(20)16(17)7-2-3-8-16;/h4-6,9H,2-3,7-8,10-11,17H2,1H3,(H,18,20);1H.
What are the key properties of methyl 2-[[3-[(1-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride?
methyl 2-[[3-[(1-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride has a molecular weight of 358.89 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(1-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride is sourced from PubChem (CID 119318856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).