2-amino-3-(4-methoxy-3-propan-2-ylphenyl)-3-oxopropanoic acid

C13H17NO4 — CID 116920480

IUPAC2-amino-3-(4-methoxy-3-propan-2-ylphenyl)-3-oxopropanoic acid
SMILESCOc1ccc(C(=O)C(N)C(=O)O)cc1C(C)C
InChIInChI=1S/C13H17NO4/c1-7(2)9-6-8(4-5-10(9)18-3)12(15)11(14)13(16)17/h4-7,11H,14H2,1-3H3,(H,16,17)
InChIKeyGFVITTRHCBZLGW-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.41
Rot. Bonds5

About 2-amino-3-(4-methoxy-3-propan-2-ylphenyl)-3-oxopropanoic acid

2-amino-3-(4-methoxy-3-propan-2-ylphenyl)-3-oxopropanoic acid (PubChem CID 116920480) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-amino-3-(4-methoxy-3-propan-2-ylphenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-methoxy-3-propan-2-ylphenyl)-3-oxopropanoic acid
PubChem CID116920480
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-amino-3-(4-methoxy-3-propan-2-ylphenyl)-3-oxopropanoic acid
SMILESCOc1ccc(C(=O)C(N)C(=O)O)cc1C(C)C
InChIInChI=1S/C13H17NO4/c1-7(2)9-6-8(4-5-10(9)18-3)12(15)11(14)13(16)17/h4-7,11H,14H2,1-3H3,(H,16,17)
InChIKeyGFVITTRHCBZLGW-UHFFFAOYSA-N
XLogP1.41
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-3-(4-methoxy-3-propan-2-ylphenyl)-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-(3-fluoro-4-methoxyphenyl)-3-oxopropanoic acid
CID 116920466
2-[5-(2-chloropropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid
CID 135740936
3-(1-aminoethyl)-4-methoxybenzoic acid
CID 105448791
2-(4-methoxy-3-propan-2-ylphenyl)-3-methylbut-2-enoic acid
CID 82296347
2-(4-methoxy-3-propan-2-ylphenyl)-2-oxoacetaldehyde
CID 82645508
(1-aminocyclopropyl)-(4-methoxy-3-propan-2-ylphenyl)methanone
CID 116924282
2-(4-methoxy-3-propan-2-ylphenyl)-N-methyl-2-oxoacetamide
CID 82116578
2-(4-methoxy-3-propan-2-ylbenzoyl)butanenitrile
CID 116923679
4-amino-1-(4-methoxy-3-propan-2-ylphenyl)butan-1-one
CID 82367309
2-amino-3-(2-methoxy-4-propan-2-ylphenyl)-3-oxopropanoic acid
CID 116920512
2-(4-methoxy-3-propan-2-ylbenzoyl)cyclopropane-1-carboxylic acid
CID 116918505
3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 116918171

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-methoxy-3-propan-2-ylphenyl)-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-(4-methoxy-3-propan-2-ylphenyl)-3-oxopropanoic acid (CID 116920480) is 2-amino-3-(4-methoxy-3-propan-2-ylphenyl)-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-(4-methoxy-3-propan-2-ylphenyl)-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-(4-methoxy-3-propan-2-ylphenyl)-3-oxopropanoic acid is COc1ccc(C(=O)C(N)C(=O)O)cc1C(C)C.
What is the InChIKey of 2-amino-3-(4-methoxy-3-propan-2-ylphenyl)-3-oxopropanoic acid?
The InChIKey is GFVITTRHCBZLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-7(2)9-6-8(4-5-10(9)18-3)12(15)11(14)13(16)17/h4-7,11H,14H2,1-3H3,(H,16,17).
What are the key properties of 2-amino-3-(4-methoxy-3-propan-2-ylphenyl)-3-oxopropanoic acid?
2-amino-3-(4-methoxy-3-propan-2-ylphenyl)-3-oxopropanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-methoxy-3-propan-2-ylphenyl)-3-oxopropanoic acid is sourced from PubChem (CID 116920480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).