[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

C26H31NO6S — CID 16533984

IUPAC[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCCC(C)N(C(=O)COC(=O)/C(=C/c1ccccc1OC)c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C26H31NO6S/c1-4-19(2)27(22-14-15-34(30,31)18-22)25(28)17-33-26(29)23(20-10-6-5-7-11-20)16-21-12-8-9-13-24(21)32-3/h5-13,16,19,22H,4,14-15,17-18H2,1-3H3/b23-16+
InChIKeyYFANEGDCQYXXQM-XQNSMLJCSA-N
MW485.60 g/mol
LogP3.59
Rot. Bonds9

About [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (PubChem CID 16533984) has the molecular formula C26H31NO6S and a molecular weight of 485.60 g/mol. Its IUPAC name is [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
PubChem CID16533984
Molecular FormulaC26H31NO6S
Molecular Weight485.60 g/mol
Exact Mass485.19
IUPAC Name[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCCC(C)N(C(=O)COC(=O)/C(=C/c1ccccc1OC)c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C26H31NO6S/c1-4-19(2)27(22-14-15-34(30,31)18-22)25(28)17-33-26(29)23(20-10-6-5-7-11-20)16-21-12-8-9-13-24(21)32-3/h5-13,16,19,22H,4,14-15,17-18H2,1-3H3/b23-16+
InChIKeyYFANEGDCQYXXQM-XQNSMLJCSA-N
XLogP3.59
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-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-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2560062
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methoxybenzoate
CID 16540311
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7726102
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7523166
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenoxybenzoate
CID 16524556
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9276171
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766482
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7487554
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 92945293
2-(4-acetyl-2-methoxyphenoxy)-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8808283
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 8905302
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7860627

Frequently Asked Questions

What is the IUPAC name of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The IUPAC name of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (CID 16533984) is [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The canonical SMILES for [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is CCC(C)N(C(=O)COC(=O)/C(=C/c1ccccc1OC)c1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The InChIKey is YFANEGDCQYXXQM-XQNSMLJCSA-N. The full InChI is InChI=1S/C26H31NO6S/c1-4-19(2)27(22-14-15-34(30,31)18-22)25(28)17-33-26(29)23(20-10-6-5-7-11-20)16-21-12-8-9-13-24(21)32-3/h5-13,16,19,22H,4,14-15,17-18H2,1-3H3/b23-16+.
What are the key properties of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate has a molecular weight of 485.60 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 16533984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).