methyl 3-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]propanoate;hydrochloride

C18H27ClN2O4S — CID 120931275

IUPACmethyl 3-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]propanoate;hydrochloride
SMILESCOC(=O)CCSCc1cccc(NC(=O)C2(CN)CCOCC2)c1.Cl
InChIInChI=1S/C18H26N2O4S.ClH/c1-23-16(21)5-10-25-12-14-3-2-4-15(11-14)20-17(22)18(13-19)6-8-24-9-7-18;/h2-4,11H,5-10,12-13,19H2,1H3,(H,20,22);1H
InChIKeyNYRUVGBYQFGNHV-UHFFFAOYSA-N
MW402.94 g/mol
LogP2.60
Rot. Bonds8

About methyl 3-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]propanoate;hydrochloride

methyl 3-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]propanoate;hydrochloride (PubChem CID 120931275) has the molecular formula C18H27ClN2O4S and a molecular weight of 402.94 g/mol. Its IUPAC name is methyl 3-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]propanoate;hydrochloride
PubChem CID120931275
Molecular FormulaC18H27ClN2O4S
Molecular Weight402.94 g/mol
Exact Mass402.14
IUPAC Namemethyl 3-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]propanoate;hydrochloride
SMILESCOC(=O)CCSCc1cccc(NC(=O)C2(CN)CCOCC2)c1.Cl
InChIInChI=1S/C18H26N2O4S.ClH/c1-23-16(21)5-10-25-12-14-3-2-4-15(11-14)20-17(22)18(13-19)6-8-24-9-7-18;/h2-4,11H,5-10,12-13,19H2,1H3,(H,20,22);1H
InChIKeyNYRUVGBYQFGNHV-UHFFFAOYSA-N
XLogP2.60
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.94
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 120931267
4-(aminomethyl)-N-[3-(methoxymethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120924113
4-(aminomethyl)-N-[3-(diethylaminomethyl)phenyl]oxane-4-carboxamide;dihydrochloride
CID 120939342
4-(aminomethyl)-N-[3-(cyclohexylsulfanylmethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120933844
methyl 2-[[3-[(1-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 119318856
methyl 3-[[3-[[2-(4-aminophenyl)acetyl]amino]phenyl]methylsulfanyl]propanoate
CID 119775577
4-(aminomethyl)-N-[3-(2-methoxyethoxy)phenyl]oxane-4-carboxamide
CID 120924293
methyl 3-[[3-[(2-amino-3-methoxypropanoyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride
CID 120989091
4-(aminomethyl)-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120934997
4-(aminomethyl)-N-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride
CID 120942112
4-(aminomethyl)-N-[3-(cyclopropanecarbonylamino)phenyl]oxane-4-carboxamide;hydrochloride
CID 120922415
4-(aminomethyl)-N-[3-[(3-methylphenyl)methoxy]phenyl]oxane-4-carboxamide
CID 120932465

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]propanoate;hydrochloride (CID 120931275) is methyl 3-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]propanoate;hydrochloride is COC(=O)CCSCc1cccc(NC(=O)C2(CN)CCOCC2)c1.Cl.
What is the InChIKey of methyl 3-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]propanoate;hydrochloride?
The InChIKey is NYRUVGBYQFGNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S.ClH/c1-23-16(21)5-10-25-12-14-3-2-4-15(11-14)20-17(22)18(13-19)6-8-24-9-7-18;/h2-4,11H,5-10,12-13,19H2,1H3,(H,20,22);1H.
What are the key properties of methyl 3-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]propanoate;hydrochloride?
methyl 3-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]propanoate;hydrochloride has a molecular weight of 402.94 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]propanoate;hydrochloride is sourced from PubChem (CID 120931275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).