[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

C16H20N2O6 — CID 8604428

IUPAC[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)/C=C/c1ccc(OC)cc1OC
InChIInChI=1S/C16H20N2O6/c1-10(15(20)18-16(21)17-2)24-14(19)8-6-11-5-7-12(22-3)9-13(11)23-4/h5-10H,1-4H3,(H2,17,18,20,21)/b8-6+/t10-/m0/s1
InChIKeyBINYHEFPYLWLHB-PCGIRMHASA-N
MW336.34 g/mol
LogP1.10
Rot. Bonds6

About [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 8604428) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
PubChem CID8604428
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)/C=C/c1ccc(OC)cc1OC
InChIInChI=1S/C16H20N2O6/c1-10(15(20)18-16(21)17-2)24-14(19)8-6-11-5-7-12(22-3)9-13(11)23-4/h5-10H,1-4H3,(H2,17,18,20,21)/b8-6+/t10-/m0/s1
InChIKeyBINYHEFPYLWLHB-PCGIRMHASA-N
XLogP1.10
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604433
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 42970338
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 2603161
[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787954
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 46619075
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 55525148
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949531
2-[2-[(1R)-1-hydroxyethyl]-5-methoxyphenoxy]-N-(methylcarbamoyl)propanamide
CID 82003429
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 16522210
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8952307
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753364

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (CID 8604428) is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is CNC(=O)NC(=O)[C@H](C)OC(=O)/C=C/c1ccc(OC)cc1OC.
What is the InChIKey of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is BINYHEFPYLWLHB-PCGIRMHASA-N. The full InChI is InChI=1S/C16H20N2O6/c1-10(15(20)18-16(21)17-2)24-14(19)8-6-11-5-7-12(22-3)9-13(11)23-4/h5-10H,1-4H3,(H2,17,18,20,21)/b8-6+/t10-/m0/s1.
What are the key properties of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 336.34 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8604428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).