[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate

C22H26N2O6 — CID 7884047

IUPAC[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)CNC(=O)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C22H26N2O6/c1-5-15-6-8-17(9-7-15)24-21(26)14(2)30-20(25)13-23-22(27)16-10-18(28-3)12-19(11-16)29-4/h6-12,14H,5,13H2,1-4H3,(H,23,27)(H,24,26)/t14-/m0/s1
InChIKeyKZSMAVHPXNFIRR-AWEZNQCLSA-N
MW414.46 g/mol
LogP2.57
Rot. Bonds9

About [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate

[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate (PubChem CID 7884047) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
PubChem CID7884047
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)CNC(=O)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C22H26N2O6/c1-5-15-6-8-17(9-7-15)24-21(26)14(2)30-20(25)13-23-22(27)16-10-18(28-3)12-19(11-16)29-4/h6-12,14H,5,13H2,1-4H3,(H,23,27)(H,24,26)/t14-/m0/s1
InChIKeyKZSMAVHPXNFIRR-AWEZNQCLSA-N
XLogP2.57
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884379
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884294
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 7870179
[1-(4-ethylanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 3522399
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7877432
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884337
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882302
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7709193
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7709194
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884292
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788358
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8523244

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate (CID 7884047) is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate.
What is the SMILES notation for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The canonical SMILES for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate is CCc1ccc(NC(=O)[C@H](C)OC(=O)CNC(=O)c2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The InChIKey is KZSMAVHPXNFIRR-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-5-15-6-8-17(9-7-15)24-21(26)14(2)30-20(25)13-23-22(27)16-10-18(28-3)12-19(11-16)29-4/h6-12,14H,5,13H2,1-4H3,(H,23,27)(H,24,26)/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate has a molecular weight of 414.46 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate is sourced from PubChem (CID 7884047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).