methyl 3-amino-2-[(4-methoxyphenyl)methyl]-3-oxopropanoate

C12H15NO4 — CID 174993577

IUPACmethyl 3-amino-2-[(4-methoxyphenyl)methyl]-3-oxopropanoate
SMILESCOC(=O)C(Cc1ccc(OC)cc1)C(N)=O
InChIInChI=1S/C12H15NO4/c1-16-9-5-3-8(4-6-9)7-10(11(13)14)12(15)17-2/h3-6,10H,7H2,1-2H3,(H2,13,14)
InChIKeyAZQWGGGYAOGWCR-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.51
Rot. Bonds5

About methyl 3-amino-2-[(4-methoxyphenyl)methyl]-3-oxopropanoate

methyl 3-amino-2-[(4-methoxyphenyl)methyl]-3-oxopropanoate (PubChem CID 174993577) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl 3-amino-2-[(4-methoxyphenyl)methyl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[(4-methoxyphenyl)methyl]-3-oxopropanoate
PubChem CID174993577
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl 3-amino-2-[(4-methoxyphenyl)methyl]-3-oxopropanoate
SMILESCOC(=O)C(Cc1ccc(OC)cc1)C(N)=O
InChIInChI=1S/C12H15NO4/c1-16-9-5-3-8(4-6-9)7-10(11(13)14)12(15)17-2/h3-6,10H,7H2,1-2H3,(H2,13,14)
InChIKeyAZQWGGGYAOGWCR-UHFFFAOYSA-N
XLogP0.51
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-amino-2-[(4-methoxyphenyl)methyl]-3-oxopropanoate 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

methyl 2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 523519
3-(4-methoxyphenyl)-2-(methylamino)propanamide
CID 19003692
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
methyl (2R)-3-(4-methoxyphenyl)-2-(methylamino)propanoate
CID 10889521
methyl (2S)-2-(hydroxyamino)-3-(4-methoxyphenyl)propanoate
CID 10955237
2-[(4-methoxyphenyl)methyl]butanediamide
CID 70065989
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
methyl 2-[(4-methoxyphenyl)methylamino]propanoate
CID 60780821
(3R)-3-amino-4-(4-methoxyphenyl)butan-2-one;ethane
CID 143607280
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642
2-[1-(4-methoxyphenyl)propan-2-ylamino]oxyacetamide
CID 112672774

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[(4-methoxyphenyl)methyl]-3-oxopropanoate?
The IUPAC name of methyl 3-amino-2-[(4-methoxyphenyl)methyl]-3-oxopropanoate (CID 174993577) is methyl 3-amino-2-[(4-methoxyphenyl)methyl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-amino-2-[(4-methoxyphenyl)methyl]-3-oxopropanoate?
The canonical SMILES for methyl 3-amino-2-[(4-methoxyphenyl)methyl]-3-oxopropanoate is COC(=O)C(Cc1ccc(OC)cc1)C(N)=O.
What is the InChIKey of methyl 3-amino-2-[(4-methoxyphenyl)methyl]-3-oxopropanoate?
The InChIKey is AZQWGGGYAOGWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-16-9-5-3-8(4-6-9)7-10(11(13)14)12(15)17-2/h3-6,10H,7H2,1-2H3,(H2,13,14).
What are the key properties of methyl 3-amino-2-[(4-methoxyphenyl)methyl]-3-oxopropanoate?
methyl 3-amino-2-[(4-methoxyphenyl)methyl]-3-oxopropanoate has a molecular weight of 237.25 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[(4-methoxyphenyl)methyl]-3-oxopropanoate is sourced from PubChem (CID 174993577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).