methyl 3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-5-methylsulfonylbenzoate

C16H22N2O6S — CID 120795956

IUPACmethyl 3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-5-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(NC(=O)C(N)C2CCOCC2)cc(S(C)(=O)=O)c1
InChIInChI=1S/C16H22N2O6S/c1-23-16(20)11-7-12(9-13(8-11)25(2,21)22)18-15(19)14(17)10-3-5-24-6-4-10/h7-10,14H,3-6,17H2,1-2H3,(H,18,19)
InChIKeyJFRKQOOTDIXYLR-UHFFFAOYSA-N
MW370.43 g/mol
LogP0.57
Rot. Bonds5

About methyl 3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-5-methylsulfonylbenzoate

methyl 3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-5-methylsulfonylbenzoate (PubChem CID 120795956) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is methyl 3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-5-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-5-methylsulfonylbenzoate
PubChem CID120795956
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Namemethyl 3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-5-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(NC(=O)C(N)C2CCOCC2)cc(S(C)(=O)=O)c1
InChIInChI=1S/C16H22N2O6S/c1-23-16(20)11-7-12(9-13(8-11)25(2,21)22)18-15(19)14(17)10-3-5-24-6-4-10/h7-10,14H,3-6,17H2,1-2H3,(H,18,19)
InChIKeyJFRKQOOTDIXYLR-UHFFFAOYSA-N
XLogP0.57
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-5-methylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N-(3,5-dimethoxyphenyl)-2-(oxan-4-yl)acetamide;hydrochloride
CID 120782987
2-amino-N-(4-methyl-3-sulfamoylphenyl)-2-(oxan-4-yl)acetamide;hydrochloride
CID 120784349
2-amino-N-(3,5-difluoro-4-trimethylsilylphenyl)-2-(oxan-4-yl)acetamide
CID 140781478
methyl 3-[[2-(methylamino)acetyl]amino]-5-methylsulfonylbenzoate
CID 119814777
2-amino-2-(oxan-4-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 120784140
2-amino-N-(3-bromo-4-methoxyphenyl)-2-(oxan-4-yl)acetamide
CID 120791756
2-amino-N-(3-bromo-5-propan-2-yloxyphenyl)-2-(oxan-4-yl)acetamide
CID 120796352
methyl 3-[(1-aminocyclohexanecarbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride
CID 119341449
4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-(4-methoxyphenyl)benzamide;hydrochloride
CID 120782841
ethyl 3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-methylsulfonylbenzoate;hydrochloride
CID 120936583
N-(3-acetamidophenyl)-2-amino-2-(oxan-4-yl)acetamide;hydrochloride
CID 120782773
2-amino-N-(3-methylphenyl)-2-(oxan-4-yl)acetamide
CID 120782660

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-5-methylsulfonylbenzoate?
The IUPAC name of methyl 3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-5-methylsulfonylbenzoate (CID 120795956) is methyl 3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-5-methylsulfonylbenzoate.
What is the SMILES notation for methyl 3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-5-methylsulfonylbenzoate?
The canonical SMILES for methyl 3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-5-methylsulfonylbenzoate is COC(=O)c1cc(NC(=O)C(N)C2CCOCC2)cc(S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-5-methylsulfonylbenzoate?
The InChIKey is JFRKQOOTDIXYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-23-16(20)11-7-12(9-13(8-11)25(2,21)22)18-15(19)14(17)10-3-5-24-6-4-10/h7-10,14H,3-6,17H2,1-2H3,(H,18,19).
What are the key properties of methyl 3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-5-methylsulfonylbenzoate?
methyl 3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-5-methylsulfonylbenzoate has a molecular weight of 370.43 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-5-methylsulfonylbenzoate is sourced from PubChem (CID 120795956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).