2-[[2,3-dimethyl-4-[(2-methylphenyl)methoxy]benzoyl]amino]butanoic acid

C21H25NO4 — CID 67659772

IUPAC2-[[2,3-dimethyl-4-[(2-methylphenyl)methoxy]benzoyl]amino]butanoic acid
SMILESCCC(NC(=O)c1ccc(OCc2ccccc2C)c(C)c1C)C(=O)O
InChIInChI=1S/C21H25NO4/c1-5-18(21(24)25)22-20(23)17-10-11-19(15(4)14(17)3)26-12-16-9-7-6-8-13(16)2/h6-11,18H,5,12H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyAPPOVSQEYXAPML-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.78
Rot. Bonds7

About 2-[[2,3-dimethyl-4-[(2-methylphenyl)methoxy]benzoyl]amino]butanoic acid

2-[[2,3-dimethyl-4-[(2-methylphenyl)methoxy]benzoyl]amino]butanoic acid (PubChem CID 67659772) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 2-[[2,3-dimethyl-4-[(2-methylphenyl)methoxy]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2,3-dimethyl-4-[(2-methylphenyl)methoxy]benzoyl]amino]butanoic acid
PubChem CID67659772
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name2-[[2,3-dimethyl-4-[(2-methylphenyl)methoxy]benzoyl]amino]butanoic acid
SMILESCCC(NC(=O)c1ccc(OCc2ccccc2C)c(C)c1C)C(=O)O
InChIInChI=1S/C21H25NO4/c1-5-18(21(24)25)22-20(23)17-10-11-19(15(4)14(17)3)26-12-16-9-7-6-8-13(16)2/h6-11,18H,5,12H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyAPPOVSQEYXAPML-UHFFFAOYSA-N
XLogP3.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-[(4-ethylphenyl)methoxy]-2,3-dimethylbenzoyl]amino]-4-phenoxybutanoic acid
CID 67659975
2-[(1-hydroxynaphthalene-2-carbonyl)amino]butanoic acid
CID 43469598
2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]butanoic acid
CID 119224012
4-methyl-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid
CID 66528381
4-methyl-2-[[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylamino]pentanoic acid
CID 66528178
2-[[2-[2-(methylamino)ethyl]benzoyl]amino]butanoic acid
CID 104547663
2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528192
5-methyl-2-[(2-methylphenyl)methoxy]benzoic acid
CID 25109956
2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528181
2-methyl-3-[methyl-[2-[(2-methylphenyl)methoxy]benzoyl]amino]propanoic acid
CID 122111976
methyl 2-[(2-methylphenyl)methylamino]butanoate
CID 115353062
2-[(2,3-dimethylbenzoyl)amino]-3-phenylpropanoic acid
CID 16786218

Frequently Asked Questions

What is the IUPAC name of 2-[[2,3-dimethyl-4-[(2-methylphenyl)methoxy]benzoyl]amino]butanoic acid?
The IUPAC name of 2-[[2,3-dimethyl-4-[(2-methylphenyl)methoxy]benzoyl]amino]butanoic acid (CID 67659772) is 2-[[2,3-dimethyl-4-[(2-methylphenyl)methoxy]benzoyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2,3-dimethyl-4-[(2-methylphenyl)methoxy]benzoyl]amino]butanoic acid?
The canonical SMILES for 2-[[2,3-dimethyl-4-[(2-methylphenyl)methoxy]benzoyl]amino]butanoic acid is CCC(NC(=O)c1ccc(OCc2ccccc2C)c(C)c1C)C(=O)O.
What is the InChIKey of 2-[[2,3-dimethyl-4-[(2-methylphenyl)methoxy]benzoyl]amino]butanoic acid?
The InChIKey is APPOVSQEYXAPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-5-18(21(24)25)22-20(23)17-10-11-19(15(4)14(17)3)26-12-16-9-7-6-8-13(16)2/h6-11,18H,5,12H2,1-4H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[2,3-dimethyl-4-[(2-methylphenyl)methoxy]benzoyl]amino]butanoic acid?
2-[[2,3-dimethyl-4-[(2-methylphenyl)methoxy]benzoyl]amino]butanoic acid has a molecular weight of 355.43 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3-dimethyl-4-[(2-methylphenyl)methoxy]benzoyl]amino]butanoic acid is sourced from PubChem (CID 67659772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).