[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate

C17H21N3O6 — CID 2128131

IUPAC[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCC(C)CCNC(=O)NC(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O6/c1-12(2)8-9-18-17(23)19-15(21)11-26-16(22)7-6-13-4-3-5-14(10-13)20(24)25/h3-7,10,12H,8-9,11H2,1-2H3,(H2,18,19,21,23)/b7-6+
InChIKeyRXHUJJZUZBXXSF-VOTSOKGWSA-N
MW363.37 g/mol
LogP2.02
Rot. Bonds8

About [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 2128131) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID2128131
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCC(C)CCNC(=O)NC(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O6/c1-12(2)8-9-18-17(23)19-15(21)11-26-16(22)7-6-13-4-3-5-14(10-13)20(24)25/h3-7,10,12H,8-9,11H2,1-2H3,(H2,18,19,21,23)/b7-6+
InChIKeyRXHUJJZUZBXXSF-VOTSOKGWSA-N
XLogP2.02
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 2128131) is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is CC(C)CCNC(=O)NC(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is RXHUJJZUZBXXSF-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-12(2)8-9-18-17(23)19-15(21)11-26-16(22)7-6-13-4-3-5-14(10-13)20(24)25/h3-7,10,12H,8-9,11H2,1-2H3,(H2,18,19,21,23)/b7-6+.
What are the key properties of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 363.37 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2128131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).