[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate

C25H31NO5 — CID 7568781

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)c1cc(C)c(C)cc1C)C(C)C
InChIInChI=1S/C25H31NO5/c1-7-30-22-11-9-8-10-19(22)24(28)26-23(15(2)3)25(29)31-14-21(27)20-13-17(5)16(4)12-18(20)6/h8-13,15,23H,7,14H2,1-6H3,(H,26,28)/t23-/m0/s1
InChIKeyCZJSADONCDPRPT-QHCPKHFHSA-N
MW425.53 g/mol
LogP4.19
Rot. Bonds9

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 7568781) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID7568781
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)c1cc(C)c(C)cc1C)C(C)C
InChIInChI=1S/C25H31NO5/c1-7-30-22-11-9-8-10-19(22)24(28)26-23(15(2)3)25(29)31-14-21(27)20-13-17(5)16(4)12-18(20)6/h8-13,15,23H,7,14H2,1-6H3,(H,26,28)/t23-/m0/s1
InChIKeyCZJSADONCDPRPT-QHCPKHFHSA-N
XLogP4.19
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

(2-amino-2-oxoethyl) (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568691
[2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568713
(4-methylphenyl)methyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568758
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 16564881
2-ethoxy-N-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 2599057
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55926831
[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568723
N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 9295659
[1-oxo-1-(propylamino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 18231292
2-ethoxy-N-[(2S)-3-methyl-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 2712984
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-benzamidopropanoate
CID 2593672
N-[(2S)-1-(4-acetylanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2634723

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate (CID 7568781) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate is CCOc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)c1cc(C)c(C)cc1C)C(C)C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is CZJSADONCDPRPT-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31NO5/c1-7-30-22-11-9-8-10-19(22)24(28)26-23(15(2)3)25(29)31-14-21(27)20-13-17(5)16(4)12-18(20)6/h8-13,15,23H,7,14H2,1-6H3,(H,26,28)/t23-/m0/s1.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 425.53 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 7568781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).