[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C24H29NO6 — CID 7794985

IUPAC[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCC[C@H](NC(=O)COC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)c1ccc(C)cc1
InChIInChI=1S/C24H29NO6/c1-6-19(18-10-7-16(2)8-11-18)25-22(26)15-31-23(27)12-9-17-13-20(28-3)24(30-5)21(14-17)29-4/h7-14,19H,6,15H2,1-5H3,(H,25,26)/b12-9+/t19-/m0/s1
InChIKeySQQMLHUACOQWLP-DLENHJPASA-N
MW427.50 g/mol
LogP3.84
Rot. Bonds10

About [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 7794985) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID7794985
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCC[C@H](NC(=O)COC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)c1ccc(C)cc1
InChIInChI=1S/C24H29NO6/c1-6-19(18-10-7-16(2)8-11-18)25-22(26)15-31-23(27)12-9-17-13-20(28-3)24(30-5)21(14-17)29-4/h7-14,19H,6,15H2,1-5H3,(H,25,26)/b12-9+/t19-/m0/s1
InChIKeySQQMLHUACOQWLP-DLENHJPASA-N
XLogP3.84
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7667922
(E)-N-[1-(4-methylphenyl)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 55338673
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7852887
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013124
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874167
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852521
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4557651
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492778
ethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 40824635
2-methoxy-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 94014639
(E)-3-(3,5-dimethoxyphenyl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 9091058
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804778

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 7794985) is [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is CC[C@H](NC(=O)COC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)c1ccc(C)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is SQQMLHUACOQWLP-DLENHJPASA-N. The full InChI is InChI=1S/C24H29NO6/c1-6-19(18-10-7-16(2)8-11-18)25-22(26)15-31-23(27)12-9-17-13-20(28-3)24(30-5)21(14-17)29-4/h7-14,19H,6,15H2,1-5H3,(H,25,26)/b12-9+/t19-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 427.50 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7794985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).