4-(4-methoxyanilino)-4-oxo-2-(1-phenylethylamino)butanoic acid

C19H22N2O4 — CID 4749338

IUPAC4-(4-methoxyanilino)-4-oxo-2-(1-phenylethylamino)butanoic acid
SMILESCOc1ccc(NC(=O)CC(NC(C)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H22N2O4/c1-13(14-6-4-3-5-7-14)20-17(19(23)24)12-18(22)21-15-8-10-16(25-2)11-9-15/h3-11,13,17,20H,12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyMDEOZGUOSJBKQF-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.83
Rot. Bonds8

About 4-(4-methoxyanilino)-4-oxo-2-(1-phenylethylamino)butanoic acid

4-(4-methoxyanilino)-4-oxo-2-(1-phenylethylamino)butanoic acid (PubChem CID 4749338) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-(4-methoxyanilino)-4-oxo-2-(1-phenylethylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-methoxyanilino)-4-oxo-2-(1-phenylethylamino)butanoic acid
PubChem CID4749338
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name4-(4-methoxyanilino)-4-oxo-2-(1-phenylethylamino)butanoic acid
SMILESCOc1ccc(NC(=O)CC(NC(C)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H22N2O4/c1-13(14-6-4-3-5-7-14)20-17(19(23)24)12-18(22)21-15-8-10-16(25-2)11-9-15/h3-11,13,17,20H,12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyMDEOZGUOSJBKQF-UHFFFAOYSA-N
XLogP2.83
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pentanoic acid
CID 24768560
(2S)-2-amino-4-{[4-(2-hydroxy-2-phenylethoxy)phenyl]carbamoyl}butanoic acid
CID 24901622
(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(4-methoxyphenyl)carbamoylamino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 166635917
(4S)-4-amino-4-{[4-(benzyloxy)phenyl]carbamoyl}butanoic acid
CID 24901600
methyl (2S)-2-amino-4-{[4-(benzyloxy)phenyl]carbamoyl}butanoate
CID 24901605
tert-butyl (2S)-2-amino-4-{[4-(benzyloxy)phenyl]carbamoyl}butanoate
CID 24901606
(2S)-2-amino-4-{[4-(2-phenylethoxy)phenyl]carbamoyl}butanoic acid
CID 24901619
(2S)-2-amino-4-{[4-(3-phenylpropoxy)phenyl]carbamoyl}butanoic acid
CID 24901620
2-[(2S)-2-amino-N-(4-phenoxyphenyl)pentanediamido]acetic acid
CID 24901631
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 6467371
N-Phenylacetyl-glycin-p-anisidid
CID 9412035
2-(3,5-Dimethylbenzyl)-4-[(4-ethoxyphenyl)amino]-4-oxobutanoic acid
CID 20417838

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyanilino)-4-oxo-2-(1-phenylethylamino)butanoic acid?
The IUPAC name of 4-(4-methoxyanilino)-4-oxo-2-(1-phenylethylamino)butanoic acid (CID 4749338) is 4-(4-methoxyanilino)-4-oxo-2-(1-phenylethylamino)butanoic acid.
What is the SMILES notation for 4-(4-methoxyanilino)-4-oxo-2-(1-phenylethylamino)butanoic acid?
The canonical SMILES for 4-(4-methoxyanilino)-4-oxo-2-(1-phenylethylamino)butanoic acid is COc1ccc(NC(=O)CC(NC(C)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of 4-(4-methoxyanilino)-4-oxo-2-(1-phenylethylamino)butanoic acid?
The InChIKey is MDEOZGUOSJBKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-13(14-6-4-3-5-7-14)20-17(19(23)24)12-18(22)21-15-8-10-16(25-2)11-9-15/h3-11,13,17,20H,12H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-(4-methoxyanilino)-4-oxo-2-(1-phenylethylamino)butanoic acid?
4-(4-methoxyanilino)-4-oxo-2-(1-phenylethylamino)butanoic acid has a molecular weight of 342.40 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyanilino)-4-oxo-2-(1-phenylethylamino)butanoic acid is sourced from PubChem (CID 4749338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).