[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

C22H24Cl2N2O5 — CID 40856169

IUPAC[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C
InChIInChI=1S/C22H24Cl2N2O5/c1-12(2)20(26-21(28)14-7-5-6-8-15(14)23)22(29)31-11-19(27)25-17-9-13(3)16(24)10-18(17)30-4/h5-10,12,20H,11H2,1-4H3,(H,25,27)(H,26,28)/t20-/m0/s1
InChIKeyVXOCQXJKSMDDCB-FQEVSTJZSA-N
MW467.35 g/mol
LogP4.25
Rot. Bonds8

About [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 40856169) has the molecular formula C22H24Cl2N2O5 and a molecular weight of 467.35 g/mol. Its IUPAC name is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
PubChem CID40856169
Molecular FormulaC22H24Cl2N2O5
Molecular Weight467.35 g/mol
Exact Mass466.11
IUPAC Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C
InChIInChI=1S/C22H24Cl2N2O5/c1-12(2)20(26-21(28)14-7-5-6-8-15(14)23)22(29)31-11-19(27)25-17-9-13(3)16(24)10-18(17)30-4/h5-10,12,20H,11H2,1-4H3,(H,25,27)(H,26,28)/t20-/m0/s1
InChIKeyVXOCQXJKSMDDCB-FQEVSTJZSA-N
XLogP4.25
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.35
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573284
[2-(4-iodo-2-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 16564490
[2-(2-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848617
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55926831
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 35777195
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 7811497
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 42901361
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 2378628
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854133
N-(4-chloro-2-methoxy-5-methylphenyl)-3-methylbutanamide
CID 9397630
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 16564530
N-[4-(4-chloro-2-methoxy-5-methylanilino)-4-oxobutan-2-yl]benzamide
CID 78804763

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (CID 40856169) is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is COc1cc(Cl)c(C)cc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C.
What is the InChIKey of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is VXOCQXJKSMDDCB-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24Cl2N2O5/c1-12(2)20(26-21(28)14-7-5-6-8-15(14)23)22(29)31-11-19(27)25-17-9-13(3)16(24)10-18(17)30-4/h5-10,12,20H,11H2,1-4H3,(H,25,27)(H,26,28)/t20-/m0/s1.
What are the key properties of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 467.35 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 40856169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).