4-[[2-(4-ethylphenyl)-2-methylpropanoyl]amino]-3-methylbutanoic acid

C17H25NO3 — CID 120689707

IUPAC4-[[2-(4-ethylphenyl)-2-methylpropanoyl]amino]-3-methylbutanoic acid
SMILESCCc1ccc(C(C)(C)C(=O)NCC(C)CC(=O)O)cc1
InChIInChI=1S/C17H25NO3/c1-5-13-6-8-14(9-7-13)17(3,4)16(21)18-11-12(2)10-15(19)20/h6-9,12H,5,10-11H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyLWZOUJHMSFMCPD-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.75
Rot. Bonds7

About 4-[[2-(4-ethylphenyl)-2-methylpropanoyl]amino]-3-methylbutanoic acid

4-[[2-(4-ethylphenyl)-2-methylpropanoyl]amino]-3-methylbutanoic acid (PubChem CID 120689707) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-[[2-(4-ethylphenyl)-2-methylpropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[2-(4-ethylphenyl)-2-methylpropanoyl]amino]-3-methylbutanoic acid
PubChem CID120689707
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name4-[[2-(4-ethylphenyl)-2-methylpropanoyl]amino]-3-methylbutanoic acid
SMILESCCc1ccc(C(C)(C)C(=O)NCC(C)CC(=O)O)cc1
InChIInChI=1S/C17H25NO3/c1-5-13-6-8-14(9-7-13)17(3,4)16(21)18-11-12(2)10-15(19)20/h6-9,12H,5,10-11H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyLWZOUJHMSFMCPD-UHFFFAOYSA-N
XLogP2.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[[2-(4-aminophenyl)-2-methylpropanoyl]amino]methyl]pentanoic acid
CID 81065786
N-(3-amino-2-methylpropyl)-2-(4-fluorophenyl)-2-methylpropanamide
CID 119996739
4-[[4-(aminomethyl)benzoyl]amino]-3-methylbutanoic acid
CID 81073583
N-(3-amino-2-methylpropyl)-2-(4-chlorophenyl)-2-methylpropanamide;hydrochloride
CID 119995339
4-benzamido-3-methylbutanoic acid
CID 81064617
2-(4-chlorophenyl)-N-(2-hydroxypropyl)-2-methylpropanamide
CID 110466162
4-[(2,6-diethylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 81066208
N-[(2R)-2-(ethylamino)propyl]-2-methyl-2-phenylpropanamide;hydrochloride
CID 120653206
4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-3-methylbutanoic acid
CID 81063126
3-methyl-4-(propanoylamino)butanoic acid
CID 81063139
N-(2-amino-3-hydroxybutyl)-2-methyl-2-phenylpropanamide
CID 64539763
4-[(4-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 115219892

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-ethylphenyl)-2-methylpropanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 4-[[2-(4-ethylphenyl)-2-methylpropanoyl]amino]-3-methylbutanoic acid (CID 120689707) is 4-[[2-(4-ethylphenyl)-2-methylpropanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[[2-(4-ethylphenyl)-2-methylpropanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[[2-(4-ethylphenyl)-2-methylpropanoyl]amino]-3-methylbutanoic acid is CCc1ccc(C(C)(C)C(=O)NCC(C)CC(=O)O)cc1.
What is the InChIKey of 4-[[2-(4-ethylphenyl)-2-methylpropanoyl]amino]-3-methylbutanoic acid?
The InChIKey is LWZOUJHMSFMCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-5-13-6-8-14(9-7-13)17(3,4)16(21)18-11-12(2)10-15(19)20/h6-9,12H,5,10-11H2,1-4H3,(H,18,21)(H,19,20).
What are the key properties of 4-[[2-(4-ethylphenyl)-2-methylpropanoyl]amino]-3-methylbutanoic acid?
4-[[2-(4-ethylphenyl)-2-methylpropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-ethylphenyl)-2-methylpropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 120689707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).