methyl 3-[[(2R)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-2-methylbenzoate

C21H26N2O6S — CID 126266508

IUPACmethyl 3-[[(2R)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-2-methylbenzoate
SMILESCCOc1ccc(N([C@H](C)C(=O)Nc2cccc(C(=O)OC)c2C)S(C)(=O)=O)cc1
InChIInChI=1S/C21H26N2O6S/c1-6-29-17-12-10-16(11-13-17)23(30(5,26)27)15(3)20(24)22-19-9-7-8-18(14(19)2)21(25)28-4/h7-13,15H,6H2,1-5H3,(H,22,24)/t15-/m1/s1
InChIKeyOWNNMBXVYPMUQT-OAHLLOKOSA-N
MW434.51 g/mol
LogP2.97
Rot. Bonds8

About methyl 3-[[(2R)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-2-methylbenzoate

methyl 3-[[(2R)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-2-methylbenzoate (PubChem CID 126266508) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is methyl 3-[[(2R)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-2-methylbenzoate
PubChem CID126266508
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Namemethyl 3-[[(2R)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-2-methylbenzoate
SMILESCCOc1ccc(N([C@H](C)C(=O)Nc2cccc(C(=O)OC)c2C)S(C)(=O)=O)cc1
InChIInChI=1S/C21H26N2O6S/c1-6-29-17-12-10-16(11-13-17)23(30(5,26)27)15(3)20(24)22-19-9-7-8-18(14(19)2)21(25)28-4/h7-13,15H,6H2,1-5H3,(H,22,24)/t15-/m1/s1
InChIKeyOWNNMBXVYPMUQT-OAHLLOKOSA-N
XLogP2.97
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(2R)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-2-methylbenzoate with MolForge

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Related Compounds

methyl 3-[2-(4-ethoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate
CID 132674395
2-[[(2R)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]benzamide
CID 126029750
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)propanamide
CID 7330182
(2S)-N-(2,3-dichlorophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 126269148
(2S)-N-(2-chlorophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1322346
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)propanamide
CID 7342420
ethyl 2-[[(2S)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 1004380
2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-phenylphenyl)propanamide
CID 3954255
2-[[(2S)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-N-(2-methylpropyl)benzamide
CID 982429
2-[2-(4-ethoxy-N-methylsulfonylanilino)propanoylamino]-N-(2-methylpropyl)benzamide
CID 4088711
(2S)-N-(2,5-dimethylphenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1333488
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 40823003

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-2-methylbenzoate?
The IUPAC name of methyl 3-[[(2R)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-2-methylbenzoate (CID 126266508) is methyl 3-[[(2R)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[[(2R)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[[(2R)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-2-methylbenzoate is CCOc1ccc(N([C@H](C)C(=O)Nc2cccc(C(=O)OC)c2C)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 3-[[(2R)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-2-methylbenzoate?
The InChIKey is OWNNMBXVYPMUQT-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-6-29-17-12-10-16(11-13-17)23(30(5,26)27)15(3)20(24)22-19-9-7-8-18(14(19)2)21(25)28-4/h7-13,15H,6H2,1-5H3,(H,22,24)/t15-/m1/s1.
What are the key properties of methyl 3-[[(2R)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-2-methylbenzoate?
methyl 3-[[(2R)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-2-methylbenzoate has a molecular weight of 434.51 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-2-methylbenzoate is sourced from PubChem (CID 126266508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).