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

C23H24N2O5 — CID 8739623

IUPAC[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)/C(C#N)=C/c2ccc(C)cc2)cc1OC
InChIInChI=1S/C23H24N2O5/c1-15-5-7-17(8-6-15)11-19(13-24)23(27)30-16(2)22(26)25-14-18-9-10-20(28-3)21(12-18)29-4/h5-12,16H,14H2,1-4H3,(H,25,26)/b19-11+/t16-/m0/s1
InChIKeyJVEKSGMWLBXJRR-ZVCOJXFSSA-N
MW408.45 g/mol
LogP3.17
Rot. Bonds8

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

[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (PubChem CID 8739623) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
PubChem CID8739623
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)/C(C#N)=C/c2ccc(C)cc2)cc1OC
InChIInChI=1S/C23H24N2O5/c1-15-5-7-17(8-6-15)11-19(13-24)23(27)30-16(2)22(26)25-14-18-9-10-20(28-3)21(12-18)29-4/h5-12,16H,14H2,1-4H3,(H,25,26)/b19-11+/t16-/m0/s1
InChIKeyJVEKSGMWLBXJRR-ZVCOJXFSSA-N
XLogP3.17
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8739617
propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885529
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 9063287
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537303
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 55416557
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575816
(E)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 31935276
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 108984830
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061428
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 92685312

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (CID 8739623) is [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is COc1ccc(CNC(=O)[C@H](C)OC(=O)/C(C#N)=C/c2ccc(C)cc2)cc1OC.
What is the InChIKey of [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is JVEKSGMWLBXJRR-ZVCOJXFSSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-15-5-7-17(8-6-15)11-19(13-24)23(27)30-16(2)22(26)25-14-18-9-10-20(28-3)21(12-18)29-4/h5-12,16H,14H2,1-4H3,(H,25,26)/b19-11+/t16-/m0/s1.
What are the key properties of [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 408.45 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8739623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).