3-[2-(4-methoxy-3-methylphenyl)ethylamino]-3-oxopropanoic acid

C13H17NO4 — CID 115163503

IUPAC3-[2-(4-methoxy-3-methylphenyl)ethylamino]-3-oxopropanoic acid
SMILESCOc1ccc(CCNC(=O)CC(=O)O)cc1C
InChIInChI=1S/C13H17NO4/c1-9-7-10(3-4-11(9)18-2)5-6-14-12(15)8-13(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyQPLKRFPSRPOHOZ-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.14
Rot. Bonds6

About 3-[2-(4-methoxy-3-methylphenyl)ethylamino]-3-oxopropanoic acid

3-[2-(4-methoxy-3-methylphenyl)ethylamino]-3-oxopropanoic acid (PubChem CID 115163503) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[2-(4-methoxy-3-methylphenyl)ethylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(4-methoxy-3-methylphenyl)ethylamino]-3-oxopropanoic acid
PubChem CID115163503
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[2-(4-methoxy-3-methylphenyl)ethylamino]-3-oxopropanoic acid
SMILESCOc1ccc(CCNC(=O)CC(=O)O)cc1C
InChIInChI=1S/C13H17NO4/c1-9-7-10(3-4-11(9)18-2)5-6-14-12(15)8-13(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyQPLKRFPSRPOHOZ-UHFFFAOYSA-N
XLogP1.14
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 ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-methoxy-3-methylphenyl)propanoylamino]propanoic acid
CID 110835538
N-[2-(4-methoxy-3-methylphenyl)ethyl]-2-oxopropanamide
CID 115175869
N-[2-(4-chlorophenyl)ethyl]-3-(4-methoxy-3-methylphenyl)propanamide
CID 100541611
1-amino-N-[2-(4-methoxy-3-methylphenyl)ethyl]cyclopropane-1-carboxamide
CID 115189923
propyl N-[2-(4-methoxy-3-methylphenyl)ethyl]carbamate
CID 23563495
2-(hydroxymethyl)-N-[2-(4-methoxy-3-methylphenyl)ethyl]butanamide
CID 115186688
N-[2-(3,4-dimethylphenyl)ethyl]-3-oxobutanamide
CID 115176506
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
2-amino-N-[2-(3-methoxy-4-methylphenyl)ethyl]acetamide
CID 119326320
5-bromo-N-[2-(4-methoxy-3-methylphenyl)ethyl]furan-2-carboxamide
CID 110795131
1-(aminomethyl)-N-[2-(4-methoxy-3-methylphenyl)ethyl]cyclopropane-1-carboxamide
CID 115182752
2-(3-hydroxy-4-methoxyphenyl)ethylcarbamic acid
CID 174214574

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxy-3-methylphenyl)ethylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[2-(4-methoxy-3-methylphenyl)ethylamino]-3-oxopropanoic acid (CID 115163503) is 3-[2-(4-methoxy-3-methylphenyl)ethylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(4-methoxy-3-methylphenyl)ethylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(4-methoxy-3-methylphenyl)ethylamino]-3-oxopropanoic acid is COc1ccc(CCNC(=O)CC(=O)O)cc1C.
What is the InChIKey of 3-[2-(4-methoxy-3-methylphenyl)ethylamino]-3-oxopropanoic acid?
The InChIKey is QPLKRFPSRPOHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9-7-10(3-4-11(9)18-2)5-6-14-12(15)8-13(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[2-(4-methoxy-3-methylphenyl)ethylamino]-3-oxopropanoic acid?
3-[2-(4-methoxy-3-methylphenyl)ethylamino]-3-oxopropanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxy-3-methylphenyl)ethylamino]-3-oxopropanoic acid is sourced from PubChem (CID 115163503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).