(2R)-4-(4-methoxyanilino)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid

C19H22N2O4 — CID 2140619

IUPAC(2R)-4-(4-methoxyanilino)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid
SMILESCOc1ccc(NC(=O)C[C@@H](N[C@@H](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)/t13-,17+/m0/s1
InChIKeyMDEOZGUOSJBKQF-SUMWQHHRSA-N
MW342.40 g/mol
LogP2.83
Rot. Bonds8

About (2R)-4-(4-methoxyanilino)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid

(2R)-4-(4-methoxyanilino)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid (PubChem CID 2140619) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is (2R)-4-(4-methoxyanilino)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(4-methoxyanilino)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid
PubChem CID2140619
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name(2R)-4-(4-methoxyanilino)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid
SMILESCOc1ccc(NC(=O)C[C@@H](N[C@@H](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)/t13-,17+/m0/s1
InChIKeyMDEOZGUOSJBKQF-SUMWQHHRSA-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)-4-(4-chloroanilino)-4-oxo-2-[[(1R)-1-phenylethyl]amino]butanoic acid
CID 7590961
(2S)-N-(4-methoxyphenyl)-2-[[(1R)-1-phenylethyl]amino]propanamide
CID 9248611
(2R,4S)-4-hydroxy-4-(4-methoxyphenyl)-2-[[(1R)-1-phenylethyl]amino]butanoic acid
CID 101046831
5-(4-methoxyanilino)-5-oxo-3-phenylpentanoic acid
CID 2812800
(3S)-3-(2-hydroxyphenyl)-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 740869
(3R)-3-(2-hydroxyphenyl)-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 740870
2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-N-phenylacetamide
CID 81368463
(2S)-4-(4-methoxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591100
(3S)-3-amino-3-(4-methoxyphenyl)-N-phenylpropanamide
CID 101486990
N'-(4-methoxyphenyl)-N-phenylpropanediamide
CID 15154641
2-[2-(4-methoxyphenyl)ethylamino]-4-oxo-4-(4-phenoxyanilino)butanoic acid
CID 4749709
[2-(4-methoxyanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2335957

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-methoxyanilino)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid?
The IUPAC name of (2R)-4-(4-methoxyanilino)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid (CID 2140619) is (2R)-4-(4-methoxyanilino)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid.
What is the SMILES notation for (2R)-4-(4-methoxyanilino)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid?
The canonical SMILES for (2R)-4-(4-methoxyanilino)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid is COc1ccc(NC(=O)C[C@@H](N[C@@H](C)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2R)-4-(4-methoxyanilino)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid?
The InChIKey is MDEOZGUOSJBKQF-SUMWQHHRSA-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)/t13-,17+/m0/s1.
What are the key properties of (2R)-4-(4-methoxyanilino)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid?
(2R)-4-(4-methoxyanilino)-4-oxo-2-[[(1S)-1-phenylethyl]amino]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 (2R)-4-(4-methoxyanilino)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid is sourced from PubChem (CID 2140619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).