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

C17H23NO5 — CID 9063287

IUPAC[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)O[C@@H](C)C(=O)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H23NO5/c1-5-6-7-16(19)23-12(2)17(20)18-11-13-8-9-14(21-3)15(10-13)22-4/h6-10,12H,5,11H2,1-4H3,(H,18,20)/b7-6+/t12-/m0/s1
InChIKeyVSMQZLXAGJQVIL-SYTKJHMZSA-N
MW321.37 g/mol
LogP2.22
Rot. Bonds8

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

[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-pent-2-enoate (PubChem CID 9063287) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-pent-2-enoate.

Molecular Properties

Compound Name[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-pent-2-enoate
PubChem CID9063287
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)O[C@@H](C)C(=O)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H23NO5/c1-5-6-7-16(19)23-12(2)17(20)18-11-13-8-9-14(21-3)15(10-13)22-4/h6-10,12H,5,11H2,1-4H3,(H,18,20)/b7-6+/t12-/m0/s1
InChIKeyVSMQZLXAGJQVIL-SYTKJHMZSA-N
XLogP2.22
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 55416557
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673360
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966020
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575816
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 55416791
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061428
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664624
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8617140
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954507
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 55419475
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 55420565
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate
CID 8979838

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-pent-2-enoate?
The IUPAC name of [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-pent-2-enoate (CID 9063287) is [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-pent-2-enoate.
What is the SMILES notation for [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-pent-2-enoate?
The canonical SMILES for [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-pent-2-enoate is CC/C=C/C(=O)O[C@@H](C)C(=O)NCc1ccc(OC)c(OC)c1.
What is the InChIKey of [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-pent-2-enoate?
The InChIKey is VSMQZLXAGJQVIL-SYTKJHMZSA-N. The full InChI is InChI=1S/C17H23NO5/c1-5-6-7-16(19)23-12(2)17(20)18-11-13-8-9-14(21-3)15(10-13)22-4/h6-10,12H,5,11H2,1-4H3,(H,18,20)/b7-6+/t12-/m0/s1.
What are the key properties of [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-pent-2-enoate?
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-pent-2-enoate has a molecular weight of 321.37 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-pent-2-enoate is sourced from PubChem (CID 9063287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).