2-(2-methoxyphenyl)-5-(methylamino)-5-oxopentanoic acid

C13H17NO4 — CID 112516272

IUPAC2-(2-methoxyphenyl)-5-(methylamino)-5-oxopentanoic acid
SMILESCNC(=O)CCC(C(=O)O)c1ccccc1OC
InChIInChI=1S/C13H17NO4/c1-14-12(15)8-7-10(13(16)17)9-5-3-4-6-11(9)18-2/h3-6,10H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyPWVDOPQCUGUYRK-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.39
Rot. Bonds6

About 2-(2-methoxyphenyl)-5-(methylamino)-5-oxopentanoic acid

2-(2-methoxyphenyl)-5-(methylamino)-5-oxopentanoic acid (PubChem CID 112516272) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-5-(methylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-5-(methylamino)-5-oxopentanoic acid
PubChem CID112516272
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-(2-methoxyphenyl)-5-(methylamino)-5-oxopentanoic acid
SMILESCNC(=O)CCC(C(=O)O)c1ccccc1OC
InChIInChI=1S/C13H17NO4/c1-14-12(15)8-7-10(13(16)17)9-5-3-4-6-11(9)18-2/h3-6,10H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyPWVDOPQCUGUYRK-UHFFFAOYSA-N
XLogP1.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methoxyphenoxy)-2-(2-methoxyphenyl)propanoic acid
CID 117244346
3-(2-methoxyphenyl)-2-methyl-3-(methylamino)propanoic acid
CID 116953394
3-cyano-3-(2-methoxyphenyl)-N-methylpropanamide
CID 82127316
4-(2-methoxyphenyl)-4-(methylamino)butanoic acid
CID 112517908
methyl 2-(2-methoxyphenyl)-4-methylpentanoate
CID 112508329
N-methyl-4,4-diphenylbutanamide
CID 125470248
(2R)-3-(4-fluorophenyl)-2-(2-methoxyphenyl)propanoic acid
CID 42051191
methyl 3-hydroxy-2-(2-methoxyphenyl)propanoate
CID 117244498
2-[(2-methoxyphenyl)-(methylamino)methyl]-3-methylbutanoic acid
CID 116959814
3-[2-[(1S)-1-aminoethyl]phenoxy]-N-methylpropanamide
CID 78936451
3-(2-methoxyphenyl)-2,3-bis(methylamino)propanoic acid
CID 116961127
4-(2-aminophenyl)-N-methylpentanamide
CID 143020696

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-5-(methylamino)-5-oxopentanoic acid?
The IUPAC name of 2-(2-methoxyphenyl)-5-(methylamino)-5-oxopentanoic acid (CID 112516272) is 2-(2-methoxyphenyl)-5-(methylamino)-5-oxopentanoic acid.
What is the SMILES notation for 2-(2-methoxyphenyl)-5-(methylamino)-5-oxopentanoic acid?
The canonical SMILES for 2-(2-methoxyphenyl)-5-(methylamino)-5-oxopentanoic acid is CNC(=O)CCC(C(=O)O)c1ccccc1OC.
What is the InChIKey of 2-(2-methoxyphenyl)-5-(methylamino)-5-oxopentanoic acid?
The InChIKey is PWVDOPQCUGUYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-14-12(15)8-7-10(13(16)17)9-5-3-4-6-11(9)18-2/h3-6,10H,7-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-(2-methoxyphenyl)-5-(methylamino)-5-oxopentanoic acid?
2-(2-methoxyphenyl)-5-(methylamino)-5-oxopentanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-5-(methylamino)-5-oxopentanoic acid is sourced from PubChem (CID 112516272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).