[2-(3,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

C22H24ClNO6 — CID 55926831

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(C(=O)COC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)cc1OC
InChIInChI=1S/C22H24ClNO6/c1-13(2)20(24-21(26)15-7-5-6-8-16(15)23)22(27)30-12-17(25)14-9-10-18(28-3)19(11-14)29-4/h5-11,13,20H,12H2,1-4H3,(H,24,26)/t20-/m0/s1
InChIKeyPQHFYNZYPIMDRJ-FQEVSTJZSA-N
MW433.89 g/mol
LogP3.54
Rot. Bonds9

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 55926831) has the molecular formula C22H24ClNO6 and a molecular weight of 433.89 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
PubChem CID55926831
Molecular FormulaC22H24ClNO6
Molecular Weight433.89 g/mol
Exact Mass433.13
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(C(=O)COC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)cc1OC
InChIInChI=1S/C22H24ClNO6/c1-13(2)20(24-21(26)15-7-5-6-8-16(15)23)22(27)30-12-17(25)14-9-10-18(28-3)19(11-14)29-4/h5-11,13,20H,12H2,1-4H3,(H,24,26)/t20-/m0/s1
InChIKeyPQHFYNZYPIMDRJ-FQEVSTJZSA-N
XLogP3.54
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570876
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 40856169
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 55926493
(3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 9491263
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55373794
2-chloro-N-[1-[2-(2-methoxyphenoxy)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55343742
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568781
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
(2-oxo-2-piperidin-1-ylethyl) (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7442821
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 42901361
2-chloro-N-[1-[1-(4-ethoxy-3-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 46448294
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 2378628

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (CID 55926831) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is COc1ccc(C(=O)COC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is PQHFYNZYPIMDRJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24ClNO6/c1-13(2)20(24-21(26)15-7-5-6-8-16(15)23)22(27)30-12-17(25)14-9-10-18(28-3)19(11-14)29-4/h5-11,13,20H,12H2,1-4H3,(H,24,26)/t20-/m0/s1.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 433.89 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55926831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).