methyl 3-[[2-(methylamino)acetyl]amino]-5-methylsulfonylbenzoate

C12H16N2O5S — CID 119814777

IUPACmethyl 3-[[2-(methylamino)acetyl]amino]-5-methylsulfonylbenzoate
SMILESCNCC(=O)Nc1cc(C(=O)OC)cc(S(C)(=O)=O)c1
InChIInChI=1S/C12H16N2O5S/c1-13-7-11(15)14-9-4-8(12(16)19-2)5-10(6-9)20(3,17)18/h4-6,13H,7H2,1-3H3,(H,14,15)
InChIKeyQZQGOARCJUBVOE-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.03
Rot. Bonds5

About methyl 3-[[2-(methylamino)acetyl]amino]-5-methylsulfonylbenzoate

methyl 3-[[2-(methylamino)acetyl]amino]-5-methylsulfonylbenzoate (PubChem CID 119814777) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is methyl 3-[[2-(methylamino)acetyl]amino]-5-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(methylamino)acetyl]amino]-5-methylsulfonylbenzoate
PubChem CID119814777
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Namemethyl 3-[[2-(methylamino)acetyl]amino]-5-methylsulfonylbenzoate
SMILESCNCC(=O)Nc1cc(C(=O)OC)cc(S(C)(=O)=O)c1
InChIInChI=1S/C12H16N2O5S/c1-13-7-11(15)14-9-4-8(12(16)19-2)5-10(6-9)20(3,17)18/h4-6,13H,7H2,1-3H3,(H,14,15)
InChIKeyQZQGOARCJUBVOE-UHFFFAOYSA-N
XLogP0.03
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[4-(methylamino)butanoylamino]-5-methylsulfonylbenzoate;hydrochloride
CID 119814718
ethyl 3-[[2-(cyclopropylmethylamino)acetyl]amino]-5-methylsulfonylbenzoate;hydrochloride
CID 119814734
methyl 3-[(2-amino-2-methylpentanoyl)amino]-5-methylsulfonylbenzoate
CID 119814799
N-[3,5-bis(methoxymethyl)phenyl]-2-(methylamino)acetamide
CID 145028711
methyl 3-[(1-aminocyclohexanecarbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride
CID 119341449
methyl 3-[(4-methoxypiperidine-4-carbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride
CID 119814788
3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid
CID 119257683
methyl 3-acetamido-5-hydroxysulfonothioylbenzoate
CID 20627110
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677
methyl 3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-5-methylsulfonylbenzoate
CID 120795956
3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]-5-methylsulfonylbenzoic acid
CID 119257723
CID 20627109
CID 20627109

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(methylamino)acetyl]amino]-5-methylsulfonylbenzoate?
The IUPAC name of methyl 3-[[2-(methylamino)acetyl]amino]-5-methylsulfonylbenzoate (CID 119814777) is methyl 3-[[2-(methylamino)acetyl]amino]-5-methylsulfonylbenzoate.
What is the SMILES notation for methyl 3-[[2-(methylamino)acetyl]amino]-5-methylsulfonylbenzoate?
The canonical SMILES for methyl 3-[[2-(methylamino)acetyl]amino]-5-methylsulfonylbenzoate is CNCC(=O)Nc1cc(C(=O)OC)cc(S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-[[2-(methylamino)acetyl]amino]-5-methylsulfonylbenzoate?
The InChIKey is QZQGOARCJUBVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-13-7-11(15)14-9-4-8(12(16)19-2)5-10(6-9)20(3,17)18/h4-6,13H,7H2,1-3H3,(H,14,15).
What are the key properties of methyl 3-[[2-(methylamino)acetyl]amino]-5-methylsulfonylbenzoate?
methyl 3-[[2-(methylamino)acetyl]amino]-5-methylsulfonylbenzoate has a molecular weight of 300.34 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(methylamino)acetyl]amino]-5-methylsulfonylbenzoate is sourced from PubChem (CID 119814777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).