[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C23H26N2O5 — CID 7860644

IUPAC[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCC(C)Cc1ccc([C@H](C)NC(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H26N2O5/c1-16(2)14-19-4-9-20(10-5-19)17(3)24-22(26)15-30-23(27)13-8-18-6-11-21(12-7-18)25(28)29/h4-13,16-17H,14-15H2,1-3H3,(H,24,26)/b13-8+/t17-/m0/s1
InChIKeyUNARXUBDHYWPCE-YJJOXIQCSA-N
MW410.47 g/mol
LogP4.23
Rot. Bonds9

About [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 7860644) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID7860644
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCC(C)Cc1ccc([C@H](C)NC(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H26N2O5/c1-16(2)14-19-4-9-20(10-5-19)17(3)24-22(26)15-30-23(27)13-8-18-6-11-21(12-7-18)25(28)29/h4-13,16-17H,14-15H2,1-3H3,(H,24,26)/b13-8+/t17-/m0/s1
InChIKeyUNARXUBDHYWPCE-YJJOXIQCSA-N
XLogP4.23
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767501
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508099
methyl 4-methyl-2-[[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyacetyl]amino]pentanoate
CID 5344639
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852521
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7891659
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852434
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7793056
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5204131
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663735
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 7464180
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852552
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2348191

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 7860644) is [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is CC(C)Cc1ccc([C@H](C)NC(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is UNARXUBDHYWPCE-YJJOXIQCSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-16(2)14-19-4-9-20(10-5-19)17(3)24-22(26)15-30-23(27)13-8-18-6-11-21(12-7-18)25(28)29/h4-13,16-17H,14-15H2,1-3H3,(H,24,26)/b13-8+/t17-/m0/s1.
What are the key properties of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 410.47 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7860644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).