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

C23H27NO5 — CID 7667922

IUPAC[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCC[C@H](NC(=O)COC(=O)/C=C/c1ccc(OC)c(OC)c1)c1ccc(C)cc1
InChIInChI=1S/C23H27NO5/c1-5-19(18-10-6-16(2)7-11-18)24-22(25)15-29-23(26)13-9-17-8-12-20(27-3)21(14-17)28-4/h6-14,19H,5,15H2,1-4H3,(H,24,25)/b13-9+/t19-/m0/s1
InChIKeyIXGDDSIFIBDSRQ-CWIMXHLESA-N
MW397.47 g/mol
LogP3.84
Rot. Bonds9

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

[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 7667922) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID7667922
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCC[C@H](NC(=O)COC(=O)/C=C/c1ccc(OC)c(OC)c1)c1ccc(C)cc1
InChIInChI=1S/C23H27NO5/c1-5-19(18-10-6-16(2)7-11-18)24-22(25)15-29-23(26)13-9-17-8-12-20(27-3)21(14-17)28-4/h6-14,19H,5,15H2,1-4H3,(H,24,25)/b13-9+/t19-/m0/s1
InChIKeyIXGDDSIFIBDSRQ-CWIMXHLESA-N
XLogP3.84
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.84
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

[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7794985
[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-phenylprop-2-enoate
CID 7852887
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852521
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2601398
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[(1R)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 9297429
[2-(tert-butylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4253558
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823262
(E)-N-[1-(4-methylphenyl)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 55338673
2-(3,4-dimethoxyphenyl)sulfanyl-N-[1-(4-methylphenyl)propyl]acetamide
CID 132761737
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013124

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 7667922) is [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is CC[C@H](NC(=O)COC(=O)/C=C/c1ccc(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-dimethoxyphenyl)prop-2-enoate?
The InChIKey is IXGDDSIFIBDSRQ-CWIMXHLESA-N. The full InChI is InChI=1S/C23H27NO5/c1-5-19(18-10-6-16(2)7-11-18)24-22(25)15-29-23(26)13-9-17-8-12-20(27-3)21(14-17)28-4/h6-14,19H,5,15H2,1-4H3,(H,24,25)/b13-9+/t19-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 397.47 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7667922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).