methyl 2-[(4-ethoxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate

C19H26N2O6 — CID 89072057

IUPACmethyl 2-[(4-ethoxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate
SMILESC=C(NC(=O)OC(C)(C)C)C(NC(=O)c1ccc(OCC)cc1)C(=O)OC
InChIInChI=1S/C19H26N2O6/c1-7-26-14-10-8-13(9-11-14)16(22)21-15(17(23)25-6)12(2)20-18(24)27-19(3,4)5/h8-11,15H,2,7H2,1,3-6H3,(H,20,24)(H,21,22)
InChIKeyHMRBRQZXGFLEMK-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.40
Rot. Bonds7

About methyl 2-[(4-ethoxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate

methyl 2-[(4-ethoxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate (PubChem CID 89072057) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 2-[(4-ethoxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate.

Molecular Properties

Compound Namemethyl 2-[(4-ethoxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate
PubChem CID89072057
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Namemethyl 2-[(4-ethoxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate
SMILESC=C(NC(=O)OC(C)(C)C)C(NC(=O)c1ccc(OCC)cc1)C(=O)OC
InChIInChI=1S/C19H26N2O6/c1-7-26-14-10-8-13(9-11-14)16(22)21-15(17(23)25-6)12(2)20-18(24)27-19(3,4)5/h8-11,15H,2,7H2,1,3-6H3,(H,20,24)(H,21,22)
InChIKeyHMRBRQZXGFLEMK-UHFFFAOYSA-N
XLogP2.40
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(4-ethoxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate with MolForge

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Related Compounds

tert-butyl N-[1-[cyano-[(4-ethoxybenzoyl)amino]methyl]cyclopropyl]carbamate
CID 70890769
ethyl 2-[(4-ethoxybenzoyl)amino]-3-oxobutanoate
CID 155594219
tert-butyl N-(4-methoxybenzoyl)carbamate
CID 14221825
(3R)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7062318
methyl 2-[(4-ethoxybenzoyl)amino]-2-methylpropanoate
CID 31922197
N-[(2R)-butan-2-yl]-4-ethoxybenzamide
CID 721844
4-ethoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 89072027
N-(1-chloro-4,4-dimethylpentan-3-yl)-4-ethoxybenzamide
CID 106355606
4-ethoxy-N-(4-hydroxybutan-2-yl)benzamide
CID 81042787
methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(4,4,4-trihydroxybut-2-ynoxy)benzoyl]amino]butanoate
CID 91172044
tert-butyl 2-amino-4-(4-ethoxyphenyl)-4-oxobutanoate
CID 83224734
N-[(1S)-1-(4-ethoxyphenyl)ethyl]-4-methoxybenzamide
CID 880654

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-ethoxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate?
The IUPAC name of methyl 2-[(4-ethoxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate (CID 89072057) is methyl 2-[(4-ethoxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate.
What is the SMILES notation for methyl 2-[(4-ethoxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate?
The canonical SMILES for methyl 2-[(4-ethoxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate is C=C(NC(=O)OC(C)(C)C)C(NC(=O)c1ccc(OCC)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-ethoxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate?
The InChIKey is HMRBRQZXGFLEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-7-26-14-10-8-13(9-11-14)16(22)21-15(17(23)25-6)12(2)20-18(24)27-19(3,4)5/h8-11,15H,2,7H2,1,3-6H3,(H,20,24)(H,21,22).
What are the key properties of methyl 2-[(4-ethoxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate?
methyl 2-[(4-ethoxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate has a molecular weight of 378.43 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-ethoxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate is sourced from PubChem (CID 89072057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).