3-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid

C18H26N2O5 — CID 120525607

IUPAC3-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid
SMILESCCOc1ccc(C(=O)NC(C(=O)NCC(C)C(=O)O)C(C)C)cc1
InChIInChI=1S/C18H26N2O5/c1-5-25-14-8-6-13(7-9-14)16(21)20-15(11(2)3)17(22)19-10-12(4)18(23)24/h6-9,11-12,15H,5,10H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyGYFYGKQCVPONGN-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.68
Rot. Bonds9

About 3-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid

3-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid (PubChem CID 120525607) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid
PubChem CID120525607
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name3-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid
SMILESCCOc1ccc(C(=O)NC(C(=O)NCC(C)C(=O)O)C(C)C)cc1
InChIInChI=1S/C18H26N2O5/c1-5-25-14-8-6-13(7-9-14)16(21)20-15(11(2)3)17(22)19-10-12(4)18(23)24/h6-9,11-12,15H,5,10H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyGYFYGKQCVPONGN-UHFFFAOYSA-N
XLogP1.68
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 119503972
(2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119943039
3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 119237337
N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 2598147
N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 4799830
4-ethoxy-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 119433829
4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]benzamide
CID 8892114
4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]benzamide
CID 8892113
4-ethoxy-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 78856899
4-ethoxy-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 55334963
4-ethoxy-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2668522
4-ethoxy-N-[3-methyl-1-[(3-methyl-2-morpholin-4-ylbutyl)amino]-1-oxobutan-2-yl]benzamide
CID 42938424

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid (CID 120525607) is 3-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid is CCOc1ccc(C(=O)NC(C(=O)NCC(C)C(=O)O)C(C)C)cc1.
What is the InChIKey of 3-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid?
The InChIKey is GYFYGKQCVPONGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-5-25-14-8-6-13(7-9-14)16(21)20-15(11(2)3)17(22)19-10-12(4)18(23)24/h6-9,11-12,15H,5,10H2,1-4H3,(H,19,22)(H,20,21)(H,23,24).
What are the key properties of 3-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid?
3-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid has a molecular weight of 350.42 g/mol, XLogP of 1.68, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 120525607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).