[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate

C22H25NO6 — CID 8619692

IUPAC[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
SMILESCCOCc1cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2C(C)=O)ccc1OC
InChIInChI=1S/C22H25NO6/c1-5-28-13-17-12-16(10-11-20(17)27-4)22(26)29-15(3)21(25)23-19-9-7-6-8-18(19)14(2)24/h6-12,15H,5,13H2,1-4H3,(H,23,25)/t15-/m1/s1
InChIKeyYBHPCMGCMCAKEG-OAHLLOKOSA-N
MW399.44 g/mol
LogP3.62
Rot. Bonds9

About [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate

[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate (PubChem CID 8619692) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
PubChem CID8619692
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
SMILESCCOCc1cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2C(C)=O)ccc1OC
InChIInChI=1S/C22H25NO6/c1-5-28-13-17-12-16(10-11-20(17)27-4)22(26)29-15(3)21(25)23-19-9-7-6-8-18(19)14(2)24/h6-12,15H,5,13H2,1-4H3,(H,23,25)/t15-/m1/s1
InChIKeyYBHPCMGCMCAKEG-OAHLLOKOSA-N
XLogP3.62
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619062
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 46619801
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619753
[(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619432
[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619428
[1-(2-acetylanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
CID 46622593
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
CID 8886418
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619677
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619600
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
CID 17417404
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 43014449
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 41323939

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate?
The IUPAC name of [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate (CID 8619692) is [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate.
What is the SMILES notation for [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate?
The canonical SMILES for [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate is CCOCc1cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2C(C)=O)ccc1OC.
What is the InChIKey of [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate?
The InChIKey is YBHPCMGCMCAKEG-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25NO6/c1-5-28-13-17-12-16(10-11-20(17)27-4)22(26)29-15(3)21(25)23-19-9-7-6-8-18(19)14(2)24/h6-12,15H,5,13H2,1-4H3,(H,23,25)/t15-/m1/s1.
What are the key properties of [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate?
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate has a molecular weight of 399.44 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate is sourced from PubChem (CID 8619692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).