(2R)-2-(2-methoxyanilino)-4-oxo-4-phenylbutanoic acid

C17H17NO4 — CID 1088578

IUPAC(2R)-2-(2-methoxyanilino)-4-oxo-4-phenylbutanoic acid
SMILESCOc1ccccc1N[C@H](CC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C17H17NO4/c1-22-16-10-6-5-9-13(16)18-14(17(20)21)11-15(19)12-7-3-2-4-8-12/h2-10,14,18H,11H2,1H3,(H,20,21)/t14-/m1/s1
InChIKeySSLBTAPYXADIJC-CQSZACIVSA-N
MW299.33 g/mol
LogP2.83
Rot. Bonds7

About (2R)-2-(2-methoxyanilino)-4-oxo-4-phenylbutanoic acid

(2R)-2-(2-methoxyanilino)-4-oxo-4-phenylbutanoic acid (PubChem CID 1088578) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (2R)-2-(2-methoxyanilino)-4-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(2-methoxyanilino)-4-oxo-4-phenylbutanoic acid
PubChem CID1088578
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(2R)-2-(2-methoxyanilino)-4-oxo-4-phenylbutanoic acid
SMILESCOc1ccccc1N[C@H](CC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C17H17NO4/c1-22-16-10-6-5-9-13(16)18-14(17(20)21)11-15(19)12-7-3-2-4-8-12/h2-10,14,18H,11H2,1H3,(H,20,21)/t14-/m1/s1
InChIKeySSLBTAPYXADIJC-CQSZACIVSA-N
XLogP2.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxyanilino)-1,4-diphenylbutane-1,4-dione
CID 11760150
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(2-methoxyanilino)-4-oxo-4-phenylbutanoate
CID 41039159
(2S)-2-(2-methoxyanilino)pentanoic acid
CID 40788460
(2S)-2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoic acid
CID 748199
N-(2-methoxyphenyl)-3-oxo-3-phenylpropanamide
CID 7079
methyl 3-hydroxy-2-(2-methoxyanilino)propanoate
CID 104711246
2-(2,6-difluorophenyl)-2-(2-methoxyanilino)acetic acid
CID 60994711
(2S)-2-(2-methoxyanilino)-3-methylbutanoic acid
CID 15383895
methyl 2-(2-methoxyanilino)-4-methylpentanoate
CID 54890361
ethyl 4-amino-3-(2-methoxyanilino)-4-oxobutanoate
CID 66431538
2-(ethylamino)-4-oxo-4-phenylbutanoic acid
CID 23008759
(2R)-2-(2-methoxyanilino)-2-(4-methylphenyl)acetic acid
CID 7148292

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-methoxyanilino)-4-oxo-4-phenylbutanoic acid?
The IUPAC name of (2R)-2-(2-methoxyanilino)-4-oxo-4-phenylbutanoic acid (CID 1088578) is (2R)-2-(2-methoxyanilino)-4-oxo-4-phenylbutanoic acid.
What is the SMILES notation for (2R)-2-(2-methoxyanilino)-4-oxo-4-phenylbutanoic acid?
The canonical SMILES for (2R)-2-(2-methoxyanilino)-4-oxo-4-phenylbutanoic acid is COc1ccccc1N[C@H](CC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-(2-methoxyanilino)-4-oxo-4-phenylbutanoic acid?
The InChIKey is SSLBTAPYXADIJC-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17NO4/c1-22-16-10-6-5-9-13(16)18-14(17(20)21)11-15(19)12-7-3-2-4-8-12/h2-10,14,18H,11H2,1H3,(H,20,21)/t14-/m1/s1.
What are the key properties of (2R)-2-(2-methoxyanilino)-4-oxo-4-phenylbutanoic acid?
(2R)-2-(2-methoxyanilino)-4-oxo-4-phenylbutanoic acid has a molecular weight of 299.33 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-methoxyanilino)-4-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 1088578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).