[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate

C24H29ClN2O6 — CID 55929661

IUPAC[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)OC(C)C(=O)Nc2cc(Cl)ccc2OC)C(C)C)cc1
InChIInChI=1S/C24H29ClN2O6/c1-6-32-18-10-7-16(8-11-18)23(29)27-21(14(2)3)24(30)33-15(4)22(28)26-19-13-17(25)9-12-20(19)31-5/h7-15,21H,6H2,1-5H3,(H,26,28)(H,27,29)/t15?,21-/m0/s1
InChIKeyCQEUPZBGERFDPV-FXMQYSIJSA-N
MW476.96 g/mol
LogP4.07
Rot. Bonds10

About [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 55929661) has the molecular formula C24H29ClN2O6 and a molecular weight of 476.96 g/mol. Its IUPAC name is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID55929661
Molecular FormulaC24H29ClN2O6
Molecular Weight476.96 g/mol
Exact Mass476.17
IUPAC Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)OC(C)C(=O)Nc2cc(Cl)ccc2OC)C(C)C)cc1
InChIInChI=1S/C24H29ClN2O6/c1-6-32-18-10-7-16(8-11-18)23(29)27-21(14(2)3)24(30)33-15(4)22(28)26-19-13-17(25)9-12-20(19)31-5/h7-15,21H,6H2,1-5H3,(H,26,28)(H,27,29)/t15?,21-/m0/s1
InChIKeyCQEUPZBGERFDPV-FXMQYSIJSA-N
XLogP4.07
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

N-[1-(5-chloro-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 4798253
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenoxy)acetate
CID 42969587
N-[(2S)-1-(5-tert-butyl-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 7611527
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 8708079
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305857
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7567266
N-[1-(3-chloro-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 78630333
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 2606991
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide
CID 8024150
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
CID 7147098
N-(5-chloro-2-ethoxyphenyl)-2-methoxypropanamide
CID 112685938
[1-(cyclohexylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55925700

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate (CID 55929661) is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate is CCOc1ccc(C(=O)N[C@H](C(=O)OC(C)C(=O)Nc2cc(Cl)ccc2OC)C(C)C)cc1.
What is the InChIKey of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is CQEUPZBGERFDPV-FXMQYSIJSA-N. The full InChI is InChI=1S/C24H29ClN2O6/c1-6-32-18-10-7-16(8-11-18)23(29)27-21(14(2)3)24(30)33-15(4)22(28)26-19-13-17(25)9-12-20(19)31-5/h7-15,21H,6H2,1-5H3,(H,26,28)(H,27,29)/t15?,21-/m0/s1.
What are the key properties of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 476.96 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55929661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).