4-[[(1-ethoxy-3,4-dimethyl-1-oxopentan-3-yl)amino]methyl]benzoic acid

C17H25NO4 — CID 122033089

IUPAC4-[[(1-ethoxy-3,4-dimethyl-1-oxopentan-3-yl)amino]methyl]benzoic acid
SMILESCCOC(=O)CC(C)(NCc1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C17H25NO4/c1-5-22-15(19)10-17(4,12(2)3)18-11-13-6-8-14(9-7-13)16(20)21/h6-9,12,18H,5,10-11H2,1-4H3,(H,20,21)
InChIKeyLFGIJDWYXZYFEK-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.84
Rot. Bonds8

About 4-[[(1-ethoxy-3,4-dimethyl-1-oxopentan-3-yl)amino]methyl]benzoic acid

4-[[(1-ethoxy-3,4-dimethyl-1-oxopentan-3-yl)amino]methyl]benzoic acid (PubChem CID 122033089) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-[[(1-ethoxy-3,4-dimethyl-1-oxopentan-3-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1-ethoxy-3,4-dimethyl-1-oxopentan-3-yl)amino]methyl]benzoic acid
PubChem CID122033089
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name4-[[(1-ethoxy-3,4-dimethyl-1-oxopentan-3-yl)amino]methyl]benzoic acid
SMILESCCOC(=O)CC(C)(NCc1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C17H25NO4/c1-5-22-15(19)10-17(4,12(2)3)18-11-13-6-8-14(9-7-13)16(20)21/h6-9,12,18H,5,10-11H2,1-4H3,(H,20,21)
InChIKeyLFGIJDWYXZYFEK-UHFFFAOYSA-N
XLogP2.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[(4-ethoxy-4-oxobutan-2-yl)-methylcarbamoyl]amino]methyl]benzoic acid
CID 122020841
4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid
CID 64578353
ethyl 2-[[4-(hydroxymethyl)phenyl]methylamino]-2,3-dimethylbutanoate
CID 110009484
4-(5-ethoxy-3,5-dioxopentyl)benzoic acid
CID 102330010
ethyl 2-[4-[(tert-butylamino)methyl]phenyl]sulfanylacetate
CID 63808211
4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzoic acid;hydrochloride
CID 17157155
4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid
CID 124594633
4-[(2-methylpropoxycarbonylamino)methyl]benzoic acid
CID 43176413
4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid
CID 114283698
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid
CID 171245565
tert-butyl N-[2-[(4-chlorophenyl)methylamino]-2,3-dimethylbutyl]carbamate
CID 107252617
ethyl 2-(benzylamino)-3-methoxy-2-methylpropanoate
CID 62534926

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-ethoxy-3,4-dimethyl-1-oxopentan-3-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(1-ethoxy-3,4-dimethyl-1-oxopentan-3-yl)amino]methyl]benzoic acid (CID 122033089) is 4-[[(1-ethoxy-3,4-dimethyl-1-oxopentan-3-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1-ethoxy-3,4-dimethyl-1-oxopentan-3-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1-ethoxy-3,4-dimethyl-1-oxopentan-3-yl)amino]methyl]benzoic acid is CCOC(=O)CC(C)(NCc1ccc(C(=O)O)cc1)C(C)C.
What is the InChIKey of 4-[[(1-ethoxy-3,4-dimethyl-1-oxopentan-3-yl)amino]methyl]benzoic acid?
The InChIKey is LFGIJDWYXZYFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-5-22-15(19)10-17(4,12(2)3)18-11-13-6-8-14(9-7-13)16(20)21/h6-9,12,18H,5,10-11H2,1-4H3,(H,20,21).
What are the key properties of 4-[[(1-ethoxy-3,4-dimethyl-1-oxopentan-3-yl)amino]methyl]benzoic acid?
4-[[(1-ethoxy-3,4-dimethyl-1-oxopentan-3-yl)amino]methyl]benzoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-ethoxy-3,4-dimethyl-1-oxopentan-3-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 122033089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).