dimethyl 5-[[(2R)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate

C28H30N2O8S — CID 94862927

IUPACdimethyl 5-[[(2R)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
SMILESCCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1C
InChIInChI=1S/C28H30N2O8S/c1-5-38-25-12-11-23(13-18(25)2)39(34,35)30-24(14-19-9-7-6-8-10-19)26(31)29-22-16-20(27(32)36-3)15-21(17-22)28(33)37-4/h6-13,15-17,24,30H,5,14H2,1-4H3,(H,29,31)/t24-/m1/s1
InChIKeyOPHGQEALHZCWKC-XMMPIXPASA-N
MW554.62 g/mol
LogP3.50
Rot. Bonds11

About dimethyl 5-[[(2R)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[(2R)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 94862927) has the molecular formula C28H30N2O8S and a molecular weight of 554.62 g/mol. Its IUPAC name is dimethyl 5-[[(2R)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[(2R)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
PubChem CID94862927
Molecular FormulaC28H30N2O8S
Molecular Weight554.62 g/mol
Exact Mass554.17
IUPAC Namedimethyl 5-[[(2R)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
SMILESCCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1C
InChIInChI=1S/C28H30N2O8S/c1-5-38-25-12-11-23(13-18(25)2)39(34,35)30-24(14-19-9-7-6-8-10-19)26(31)29-22-16-20(27(32)36-3)15-21(17-22)28(33)37-4/h6-13,15-17,24,30H,5,14H2,1-4H3,(H,29,31)/t24-/m1/s1
InChIKeyOPHGQEALHZCWKC-XMMPIXPASA-N
XLogP3.50
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.62
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 5-[[(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 94863021
(2S)-N-(3,5-dimethylphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 30165304
dimethyl 5-[[(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 94862963
(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)-3-phenylpropanamide
CID 30165341
(2R)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 94862945
(2R)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-(4-propan-2-ylphenyl)propanamide
CID 30165324
(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-propylpropanamide
CID 30165111
N-(2,6-difluorophenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890868
(2S)-N-(2,5-dimethoxyphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 30165489
2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-(2,3,4-trifluorophenyl)propanamide
CID 43889132
(2R)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N,3-diphenylpropanamide
CID 28541649
2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 43890898

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(2R)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[(2R)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate (CID 94862927) is dimethyl 5-[[(2R)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[(2R)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[(2R)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate is CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1C.
What is the InChIKey of dimethyl 5-[[(2R)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is OPHGQEALHZCWKC-XMMPIXPASA-N. The full InChI is InChI=1S/C28H30N2O8S/c1-5-38-25-12-11-23(13-18(25)2)39(34,35)30-24(14-19-9-7-6-8-10-19)26(31)29-22-16-20(27(32)36-3)15-21(17-22)28(33)37-4/h6-13,15-17,24,30H,5,14H2,1-4H3,(H,29,31)/t24-/m1/s1.
What are the key properties of dimethyl 5-[[(2R)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[(2R)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 554.62 g/mol, XLogP of 3.50, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(2R)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 94862927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).