methyl 4-methyl-2-[[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyacetyl]amino]pentanoate

C18H22N2O7 — CID 5344639

IUPACmethyl 4-methyl-2-[[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyacetyl]amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H22N2O7/c1-12(2)10-15(18(23)26-3)19-16(21)11-27-17(22)9-6-13-4-7-14(8-5-13)20(24)25/h4-9,12,15H,10-11H2,1-3H3,(H,19,21)/b9-6+
InChIKeyPEKRSCQRSKEFFN-RMKNXTFCSA-N
MW378.38 g/mol
LogP1.86
Rot. Bonds9

About methyl 4-methyl-2-[[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyacetyl]amino]pentanoate

methyl 4-methyl-2-[[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyacetyl]amino]pentanoate (PubChem CID 5344639) has the molecular formula C18H22N2O7 and a molecular weight of 378.38 g/mol. Its IUPAC name is methyl 4-methyl-2-[[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyacetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyacetyl]amino]pentanoate
PubChem CID5344639
Molecular FormulaC18H22N2O7
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Namemethyl 4-methyl-2-[[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyacetyl]amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H22N2O7/c1-12(2)10-15(18(23)26-3)19-16(21)11-27-17(22)9-6-13-4-7-14(8-5-13)20(24)25/h4-9,12,15H,10-11H2,1-3H3,(H,19,21)/b9-6+
InChIKeyPEKRSCQRSKEFFN-RMKNXTFCSA-N
XLogP1.86
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508099
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7860644
methyl (2R)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]amino]pentanoate
CID 8578808
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9339021
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9339014
methyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate
CID 2286982
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852521
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5204131
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852552
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8517547
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508502
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 875621

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyacetyl]amino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyacetyl]amino]pentanoate (CID 5344639) is methyl 4-methyl-2-[[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyacetyl]amino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyacetyl]amino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyacetyl]amino]pentanoate is COC(=O)C(CC(C)C)NC(=O)COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-methyl-2-[[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyacetyl]amino]pentanoate?
The InChIKey is PEKRSCQRSKEFFN-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H22N2O7/c1-12(2)10-15(18(23)26-3)19-16(21)11-27-17(22)9-6-13-4-7-14(8-5-13)20(24)25/h4-9,12,15H,10-11H2,1-3H3,(H,19,21)/b9-6+.
What are the key properties of methyl 4-methyl-2-[[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyacetyl]amino]pentanoate?
methyl 4-methyl-2-[[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyacetyl]amino]pentanoate has a molecular weight of 378.38 g/mol, XLogP of 1.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyacetyl]amino]pentanoate is sourced from PubChem (CID 5344639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).