methyl 3-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride

C17H25ClN2O3S — CID 119775578

IUPACmethyl 3-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride
SMILESCOC(=O)CCSCc1cccc(NC(=O)C2CCC(N)C2)c1.Cl
InChIInChI=1S/C17H24N2O3S.ClH/c1-22-16(20)7-8-23-11-12-3-2-4-15(9-12)19-17(21)13-5-6-14(18)10-13;/h2-4,9,13-14H,5-8,10-11,18H2,1H3,(H,19,21);1H
InChIKeyFSABIBFVBYFPSO-UHFFFAOYSA-N
MW372.92 g/mol
LogP2.97
Rot. Bonds7

About methyl 3-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride

methyl 3-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride (PubChem CID 119775578) has the molecular formula C17H25ClN2O3S and a molecular weight of 372.92 g/mol. Its IUPAC name is methyl 3-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride
PubChem CID119775578
Molecular FormulaC17H25ClN2O3S
Molecular Weight372.92 g/mol
Exact Mass372.13
IUPAC Namemethyl 3-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride
SMILESCOC(=O)CCSCc1cccc(NC(=O)C2CCC(N)C2)c1.Cl
InChIInChI=1S/C17H24N2O3S.ClH/c1-22-16(20)7-8-23-11-12-3-2-4-15(9-12)19-17(21)13-5-6-14(18)10-13;/h2-4,9,13-14H,5-8,10-11,18H2,1H3,(H,19,21);1H
InChIKeyFSABIBFVBYFPSO-UHFFFAOYSA-N
XLogP2.97
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.92
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate
CID 119775531
3-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]cyclopentane-1-carboxamide
CID 119801057
methyl 3-[[3-[(4-hydroxypyrrolidine-2-carbonyl)amino]phenyl]methylsulfanyl]propanoate
CID 119775589
methyl 3-[4-[(3-aminocyclopentanecarbonyl)amino]phenyl]propanoate
CID 119775675
methyl 3-[[3-[(2-amino-3-methoxypropanoyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride
CID 120989091
3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240965
methyl 2-[[3-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 119775532
3-amino-N-[3-(2-butoxyethoxymethyl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119754336
3-amino-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119732638
methyl 2-[[3-(pyrrolidine-3-carbonylamino)phenyl]methylsulfanyl]acetate
CID 119775567
3-amino-N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]cyclopentane-1-carboxamide
CID 119899017
3-amino-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]cyclopentane-1-carboxamide
CID 119732249

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride (CID 119775578) is methyl 3-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride is COC(=O)CCSCc1cccc(NC(=O)C2CCC(N)C2)c1.Cl.
What is the InChIKey of methyl 3-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride?
The InChIKey is FSABIBFVBYFPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S.ClH/c1-22-16(20)7-8-23-11-12-3-2-4-15(9-12)19-17(21)13-5-6-14(18)10-13;/h2-4,9,13-14H,5-8,10-11,18H2,1H3,(H,19,21);1H.
What are the key properties of methyl 3-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride?
methyl 3-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride has a molecular weight of 372.92 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride is sourced from PubChem (CID 119775578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).