methyl 2-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride

C17H25ClN2O4S — CID 120931267

IUPACmethyl 2-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride
SMILESCOC(=O)CSCc1cccc(NC(=O)C2(CN)CCOCC2)c1.Cl
InChIInChI=1S/C17H24N2O4S.ClH/c1-22-15(20)11-24-10-13-3-2-4-14(9-13)19-16(21)17(12-18)5-7-23-8-6-17;/h2-4,9H,5-8,10-12,18H2,1H3,(H,19,21);1H
InChIKeyXGDCLOYACPJYDU-UHFFFAOYSA-N
MW388.92 g/mol
LogP2.21
Rot. Bonds7

About methyl 2-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride

methyl 2-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride (PubChem CID 120931267) has the molecular formula C17H25ClN2O4S and a molecular weight of 388.92 g/mol. Its IUPAC name is methyl 2-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride
PubChem CID120931267
Molecular FormulaC17H25ClN2O4S
Molecular Weight388.92 g/mol
Exact Mass388.12
IUPAC Namemethyl 2-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride
SMILESCOC(=O)CSCc1cccc(NC(=O)C2(CN)CCOCC2)c1.Cl
InChIInChI=1S/C17H24N2O4S.ClH/c1-22-15(20)11-24-10-13-3-2-4-14(9-13)19-16(21)17(12-18)5-7-23-8-6-17;/h2-4,9H,5-8,10-12,18H2,1H3,(H,19,21);1H
InChIKeyXGDCLOYACPJYDU-UHFFFAOYSA-N
XLogP2.21
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]propanoate;hydrochloride
CID 120931275
4-(aminomethyl)-N-[3-(methoxymethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120924113
methyl 2-[[3-[(1-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 119318856
4-(aminomethyl)-N-[3-(cyclohexylsulfanylmethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120933844
4-(aminomethyl)-N-[3-(diethylaminomethyl)phenyl]oxane-4-carboxamide;dihydrochloride
CID 120939342
4-(aminomethyl)-N-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride
CID 120942112
4-(aminomethyl)-N-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]oxane-4-carboxamide
CID 120942113
4-(aminomethyl)-N-[3-(2-methoxyethoxy)phenyl]oxane-4-carboxamide
CID 120924293
4-(aminomethyl)-N-(3-pyrrolidin-1-ylphenyl)oxane-4-carboxamide;dihydrochloride
CID 120939637
4-(aminomethyl)-N-[3-(cyclopropanecarbonylamino)phenyl]oxane-4-carboxamide;hydrochloride
CID 120922415
methyl 2-[[3-[(5-methylfuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetate
CID 167770282
4-(aminomethyl)-N-[3-[(3-methylphenyl)methoxy]phenyl]oxane-4-carboxamide
CID 120932465

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride?
The IUPAC name of methyl 2-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride (CID 120931267) is methyl 2-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride is COC(=O)CSCc1cccc(NC(=O)C2(CN)CCOCC2)c1.Cl.
What is the InChIKey of methyl 2-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride?
The InChIKey is XGDCLOYACPJYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S.ClH/c1-22-15(20)11-24-10-13-3-2-4-14(9-13)19-16(21)17(12-18)5-7-23-8-6-17;/h2-4,9H,5-8,10-12,18H2,1H3,(H,19,21);1H.
What are the key properties of methyl 2-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride?
methyl 2-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride has a molecular weight of 388.92 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride is sourced from PubChem (CID 120931267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).