methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate

C13H17NO5 — CID 170883282

IUPACmethyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate
SMILESCOC(=O)C(N)Cc1ccc(OC(C)=O)c(OC)c1
InChIInChI=1S/C13H17NO5/c1-8(15)19-11-5-4-9(7-12(11)17-2)6-10(14)13(16)18-3/h4-5,7,10H,6,14H2,1-3H3
InChIKeyZYGZIZMOYOFRBC-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.66
Rot. Bonds5

About methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate

methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate (PubChem CID 170883282) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate
PubChem CID170883282
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Namemethyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate
SMILESCOC(=O)C(N)Cc1ccc(OC(C)=O)c(OC)c1
InChIInChI=1S/C13H17NO5/c1-8(15)19-11-5-4-9(7-12(11)17-2)6-10(14)13(16)18-3/h4-5,7,10H,6,14H2,1-3H3
InChIKeyZYGZIZMOYOFRBC-UHFFFAOYSA-N
XLogP0.66
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate 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-amino-3-[3-methoxy-4-(2-methoxyethoxy)phenyl]propanoate
CID 170884561
methyl 3-[3-(acetyloxymethyl)-4-methoxyphenyl]-2-aminopropanoate
CID 170883870
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
[4-(2,3-dihydroxypropyl)-2-methoxyphenyl] acetate
CID 71332482
methyl 2-amino-3-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]propanoate
CID 170884590
methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate
CID 11565804
methyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate
CID 95931969
methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458
[4-(2-chloro-4,4,4-trifluorobutyl)-2-methoxyphenyl] acetate
CID 177440918
methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
(4-ethyl-2-methoxyphenyl) acetate;propane
CID 160615709
[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl] (2S)-2-amino-4-methylpentanoate
CID 57290886

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate?
The IUPAC name of methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate (CID 170883282) is methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate.
What is the SMILES notation for methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate?
The canonical SMILES for methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate is COC(=O)C(N)Cc1ccc(OC(C)=O)c(OC)c1.
What is the InChIKey of methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate?
The InChIKey is ZYGZIZMOYOFRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-8(15)19-11-5-4-9(7-12(11)17-2)6-10(14)13(16)18-3/h4-5,7,10H,6,14H2,1-3H3.
What are the key properties of methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate?
methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate has a molecular weight of 267.28 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate is sourced from PubChem (CID 170883282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).