2-[2-amino-4-[2-(3-methoxyphenyl)ethyl]phenyl]-2-oxoacetic acid

C17H17NO4 — CID 89323450

IUPAC2-[2-amino-4-[2-(3-methoxyphenyl)ethyl]phenyl]-2-oxoacetic acid
SMILESCOc1cccc(CCc2ccc(C(=O)C(=O)O)c(N)c2)c1
InChIInChI=1S/C17H17NO4/c1-22-13-4-2-3-11(9-13)5-6-12-7-8-14(15(18)10-12)16(19)17(20)21/h2-4,7-10H,5-6,18H2,1H3,(H,20,21)
InChIKeySHXROXIJAQXUKB-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.33
Rot. Bonds6

About 2-[2-amino-4-[2-(3-methoxyphenyl)ethyl]phenyl]-2-oxoacetic acid

2-[2-amino-4-[2-(3-methoxyphenyl)ethyl]phenyl]-2-oxoacetic acid (PubChem CID 89323450) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[2-amino-4-[2-(3-methoxyphenyl)ethyl]phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-amino-4-[2-(3-methoxyphenyl)ethyl]phenyl]-2-oxoacetic acid
PubChem CID89323450
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name2-[2-amino-4-[2-(3-methoxyphenyl)ethyl]phenyl]-2-oxoacetic acid
SMILESCOc1cccc(CCc2ccc(C(=O)C(=O)O)c(N)c2)c1
InChIInChI=1S/C17H17NO4/c1-22-13-4-2-3-11(9-13)5-6-12-7-8-14(15(18)10-12)16(19)17(20)21/h2-4,7-10H,5-6,18H2,1H3,(H,20,21)
InChIKeySHXROXIJAQXUKB-UHFFFAOYSA-N
XLogP2.33
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-(3-methoxyphenyl)-2-oxopentanoic acid
CID 57090432
2-amino-4-chloro-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 107843328
2-[2-(3-methoxyphenyl)ethyl-methylamino]-2-oxoacetic acid
CID 82129650
N-[2-(3-methoxyphenyl)ethyl]-2-oxopropanamide
CID 110478240
phenyl N-[2-(3-methoxyphenyl)ethyl]carbamate
CID 110755565
S-ethyl 3-(3-methoxyphenyl)propanethioate
CID 54757271
4,6-bis[2-(3-methoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870856
1-methoxy-3-[2-[3-[4-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene
CID 172870937
1-methoxy-3-propylbenzene
CID 14270128
(2-amino-4-methoxyphenyl)-(3-methoxyphenyl)methanone
CID 22229235
N-[2-(4-aminophenyl)ethyl]-3-(3-methoxyphenyl)propanamide
CID 119549328
1-(2-fluoro-4-methoxyphenyl)-2-(3-methoxyphenyl)ethanone
CID 43561129

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-[2-(3-methoxyphenyl)ethyl]phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[2-amino-4-[2-(3-methoxyphenyl)ethyl]phenyl]-2-oxoacetic acid (CID 89323450) is 2-[2-amino-4-[2-(3-methoxyphenyl)ethyl]phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-amino-4-[2-(3-methoxyphenyl)ethyl]phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-amino-4-[2-(3-methoxyphenyl)ethyl]phenyl]-2-oxoacetic acid is COc1cccc(CCc2ccc(C(=O)C(=O)O)c(N)c2)c1.
What is the InChIKey of 2-[2-amino-4-[2-(3-methoxyphenyl)ethyl]phenyl]-2-oxoacetic acid?
The InChIKey is SHXROXIJAQXUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-22-13-4-2-3-11(9-13)5-6-12-7-8-14(15(18)10-12)16(19)17(20)21/h2-4,7-10H,5-6,18H2,1H3,(H,20,21).
What are the key properties of 2-[2-amino-4-[2-(3-methoxyphenyl)ethyl]phenyl]-2-oxoacetic acid?
2-[2-amino-4-[2-(3-methoxyphenyl)ethyl]phenyl]-2-oxoacetic acid has a molecular weight of 299.33 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-[2-(3-methoxyphenyl)ethyl]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 89323450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).