[2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate

C21H25NO6 — CID 95181099

IUPAC[2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)N[C@H](C)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C21H25NO6/c1-13-6-8-15(9-7-13)14(2)22-19(23)12-28-21(24)16-10-17(25-3)20(27-5)18(11-16)26-4/h6-11,14H,12H2,1-5H3,(H,22,23)/t14-/m1/s1
InChIKeyVMYNXRTVZJJYGY-CQSZACIVSA-N
MW387.43 g/mol
LogP3.06
Rot. Bonds8

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

[2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate (PubChem CID 95181099) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is [2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
PubChem CID95181099
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name[2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)N[C@H](C)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C21H25NO6/c1-13-6-8-15(9-7-13)14(2)22-19(23)12-28-21(24)16-10-17(25-3)20(27-5)18(11-16)26-4/h6-11,14H,12H2,1-5H3,(H,22,23)/t14-/m1/s1
InChIKeyVMYNXRTVZJJYGY-CQSZACIVSA-N
XLogP3.06
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013124
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 46630070
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 9201445
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654278
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980169
[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 4-ethylbenzoate
CID 95181161
[2-oxo-2-(pentan-2-ylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 18074008
[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 95181177
[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 50929640
[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 95181082
[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 4-butoxybenzoate
CID 50929534
[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-methylbenzoate
CID 46860550

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate (CID 95181099) is [2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCC(=O)N[C@H](C)c2ccc(C)cc2)cc(OC)c1OC.
What is the InChIKey of [2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The InChIKey is VMYNXRTVZJJYGY-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25NO6/c1-13-6-8-15(9-7-13)14(2)22-19(23)12-28-21(24)16-10-17(25-3)20(27-5)18(11-16)26-4/h6-11,14H,12H2,1-5H3,(H,22,23)/t14-/m1/s1.
What are the key properties of [2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate?
[2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate has a molecular weight of 387.43 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 95181099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).