diethyl 2-acetamido-2-[(Z)-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]propanedioate

C25H36N2O8 — CID 11720151

IUPACdiethyl 2-acetamido-2-[(Z)-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C(\CNC(=O)OC(C)(C)C)c1ccc(OC)cc1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C25H36N2O8/c1-8-33-21(29)25(27-17(3)28,22(30)34-9-2)15-14-19(16-26-23(31)35-24(4,5)6)18-10-12-20(32-7)13-11-18/h10-14H,8-9,15-16H2,1-7H3,(H,26,31)(H,27,28)/b19-14+
InChIKeyXAMBIXDVNPDKNY-XMHGGMMESA-N
MW492.57 g/mol
LogP2.99
Rot. Bonds11

About diethyl 2-acetamido-2-[(Z)-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]propanedioate

diethyl 2-acetamido-2-[(Z)-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]propanedioate (PubChem CID 11720151) has the molecular formula C25H36N2O8 and a molecular weight of 492.57 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[(Z)-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[(Z)-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]propanedioate
PubChem CID11720151
Molecular FormulaC25H36N2O8
Molecular Weight492.57 g/mol
Exact Mass492.25
IUPAC Namediethyl 2-acetamido-2-[(Z)-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C(\CNC(=O)OC(C)(C)C)c1ccc(OC)cc1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C25H36N2O8/c1-8-33-21(29)25(27-17(3)28,22(30)34-9-2)15-14-19(16-26-23(31)35-24(4,5)6)18-10-12-20(32-7)13-11-18/h10-14H,8-9,15-16H2,1-7H3,(H,26,31)(H,27,28)/b19-14+
InChIKeyXAMBIXDVNPDKNY-XMHGGMMESA-N
XLogP2.99
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-acetamido-2-[(Z)-3-phenylbut-2-enyl]propanedioate
CID 102185149
tert-butyl N-[3-deuterio-2-(4-methoxyphenyl)prop-2-enyl]carbamate
CID 16687001
tert-butyl N-[2-[(4-methoxybenzoyl)amino]ethyl]carbamate
CID 71505026
tert-butyl N-[2-(4-methoxy-N-methylanilino)-2-oxoethyl]carbamate
CID 118576936
ethyl (Z)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 101204979
diethyl 2-(6-methoxynaphthalen-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate
CID 67694991
diethyl 2-acetamido-2-[(3,5-dimethoxyphenyl)methyl]propanedioate
CID 67627357
ethyl 2-acetamido-4-(4-methoxyphenyl)-2-methylbutanoate
CID 146168916
ethyl 2-[3,3-bis(4-methoxyphenyl)prop-2-enoylamino]acetate
CID 57250494
tert-butyl N-[2-(4-methoxyphenyl)-3-oxopropyl]carbamate
CID 84730391
tert-butyl N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]carbamate
CID 75526718
tert-butyl 2-[(4-methoxybenzoyl)amino]acetate
CID 135045716

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[(Z)-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[(Z)-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]propanedioate (CID 11720151) is diethyl 2-acetamido-2-[(Z)-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[(Z)-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[(Z)-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]propanedioate is CCOC(=O)C(C/C=C(\CNC(=O)OC(C)(C)C)c1ccc(OC)cc1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[(Z)-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]propanedioate?
The InChIKey is XAMBIXDVNPDKNY-XMHGGMMESA-N. The full InChI is InChI=1S/C25H36N2O8/c1-8-33-21(29)25(27-17(3)28,22(30)34-9-2)15-14-19(16-26-23(31)35-24(4,5)6)18-10-12-20(32-7)13-11-18/h10-14H,8-9,15-16H2,1-7H3,(H,26,31)(H,27,28)/b19-14+.
What are the key properties of diethyl 2-acetamido-2-[(Z)-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]propanedioate?
diethyl 2-acetamido-2-[(Z)-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]propanedioate has a molecular weight of 492.57 g/mol, XLogP of 2.99, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[(Z)-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]propanedioate is sourced from PubChem (CID 11720151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).