[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate

C22H27NO6 — CID 8013124

IUPAC[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
SMILESCC[C@H](NC(=O)COC(=O)c1cc(OC)c(OC)c(OC)c1)c1ccc(C)cc1
InChIInChI=1S/C22H27NO6/c1-6-17(15-9-7-14(2)8-10-15)23-20(24)13-29-22(25)16-11-18(26-3)21(28-5)19(12-16)27-4/h7-12,17H,6,13H2,1-5H3,(H,23,24)/t17-/m0/s1
InChIKeyFXECRJGCLMEXHJ-KRWDZBQOSA-N
MW401.46 g/mol
LogP3.45
Rot. Bonds9

About [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate

[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate (PubChem CID 8013124) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
PubChem CID8013124
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
SMILESCC[C@H](NC(=O)COC(=O)c1cc(OC)c(OC)c(OC)c1)c1ccc(C)cc1
InChIInChI=1S/C22H27NO6/c1-6-17(15-9-7-14(2)8-10-15)23-20(24)13-29-22(25)16-11-18(26-3)21(28-5)19(12-16)27-4/h7-12,17H,6,13H2,1-5H3,(H,23,24)/t17-/m0/s1
InChIKeyFXECRJGCLMEXHJ-KRWDZBQOSA-N
XLogP3.45
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate with MolForge

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Related Compounds

[2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 95181099
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 7723994
[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] 4-aminobenzoate
CID 7781004
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7671273
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 9201445
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3-bromobenzoate
CID 7662833
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715119
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021536
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7697847
2-methoxy-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 94014639
[2-oxo-2-(pentan-2-ylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 18074008

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate (CID 8013124) is [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate is CC[C@H](NC(=O)COC(=O)c1cc(OC)c(OC)c(OC)c1)c1ccc(C)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The InChIKey is FXECRJGCLMEXHJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27NO6/c1-6-17(15-9-7-14(2)8-10-15)23-20(24)13-29-22(25)16-11-18(26-3)21(28-5)19(12-16)27-4/h7-12,17H,6,13H2,1-5H3,(H,23,24)/t17-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate?
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate has a molecular weight of 401.46 g/mol, XLogP of 3.45, 9 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] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 8013124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).