ethyl 2-[[(2S)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate

C20H24N2O6S — CID 1004380

IUPACethyl 2-[[(2S)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C20H24N2O6S/c1-5-28-20(24)17-8-6-7-9-18(17)21-19(23)14(2)22(29(4,25)26)15-10-12-16(27-3)13-11-15/h6-14H,5H2,1-4H3,(H,21,23)/t14-/m0/s1
InChIKeyJZBXVGCFYIUYBV-AWEZNQCLSA-N
MW420.49 g/mol
LogP2.67
Rot. Bonds8

About ethyl 2-[[(2S)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate

ethyl 2-[[(2S)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate (PubChem CID 1004380) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
PubChem CID1004380
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Nameethyl 2-[[(2S)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C20H24N2O6S/c1-5-28-20(24)17-8-6-7-9-18(17)21-19(23)14(2)22(29(4,25)26)15-10-12-16(27-3)13-11-15/h6-14H,5H2,1-4H3,(H,21,23)/t14-/m0/s1
InChIKeyJZBXVGCFYIUYBV-AWEZNQCLSA-N
XLogP2.67
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[(2S)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate with MolForge

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Related Compounds

(2R)-N-(2-ethoxyphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1203934
2-[[(2R)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]benzamide
CID 126029750
ethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate
CID 132674389
ethyl 2-chloro-4-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 38004562
methyl 3-[[(2R)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-2-methylbenzoate
CID 126266508
2-[2-(4-ethoxy-N-methylsulfonylanilino)propanoylamino]-N-(2-methylpropyl)benzamide
CID 4088711
2-[[(2S)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-N-(2-methylpropyl)benzamide
CID 982429
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(2-phenylsulfanylphenyl)propanamide
CID 2212233
(2S)-N-(4-ethylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1315154
(2R)-N-(4-ethylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1315152
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)propanamide
CID 7342420
(2S)-N-(2-chlorophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1322346

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(2S)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate (CID 1004380) is ethyl 2-[[(2S)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(2S)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(2S)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(OC)cc1)S(C)(=O)=O.
What is the InChIKey of ethyl 2-[[(2S)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate?
The InChIKey is JZBXVGCFYIUYBV-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-5-28-20(24)17-8-6-7-9-18(17)21-19(23)14(2)22(29(4,25)26)15-10-12-16(27-3)13-11-15/h6-14H,5H2,1-4H3,(H,21,23)/t14-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate?
ethyl 2-[[(2S)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate has a molecular weight of 420.49 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate is sourced from PubChem (CID 1004380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).