methyl 3-(5-amino-2-methylphenyl)-2,3-dihydroxypropanoate

C11H15NO4 — CID 171863792

IUPACmethyl 3-(5-amino-2-methylphenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc(N)ccc1C
InChIInChI=1S/C11H15NO4/c1-6-3-4-7(12)5-8(6)9(13)10(14)11(15)16-2/h3-5,9-10,13-14H,12H2,1-2H3
InChIKeyIVZKXBDAFOKYFB-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.14
Rot. Bonds3

About methyl 3-(5-amino-2-methylphenyl)-2,3-dihydroxypropanoate

methyl 3-(5-amino-2-methylphenyl)-2,3-dihydroxypropanoate (PubChem CID 171863792) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is methyl 3-(5-amino-2-methylphenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(5-amino-2-methylphenyl)-2,3-dihydroxypropanoate
PubChem CID171863792
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Namemethyl 3-(5-amino-2-methylphenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc(N)ccc1C
InChIInChI=1S/C11H15NO4/c1-6-3-4-7(12)5-8(6)9(13)10(14)11(15)16-2/h3-5,9-10,13-14H,12H2,1-2H3
InChIKeyIVZKXBDAFOKYFB-UHFFFAOYSA-N
XLogP0.14
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,3-dihydroxy-3-[5-(hydroxymethyl)-2-methylphenyl]propanoate
CID 171864006
methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate
CID 90018572
methyl 3-(4-amino-5-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate
CID 171864078
methyl 3-(4-amino-2-pyridinyl)-2,3-dihydroxypropanoate
CID 171863533
methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-methylbenzoate
CID 171866667
methyl 3-(5-amino-2-methylphenyl)butanoate
CID 84675386
methyl 3-(5-amino-2-methoxy-3-pyridinyl)-2,3-dihydroxypropanoate
CID 171864066
methyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate
CID 171863615
methyl 3-(2-chloro-5-methylphenyl)-2,3-dihydroxypropanoate
CID 171863608
methyl 3-(3-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate
CID 171863620
methyl 2,3-dihydroxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 171864012
methyl 2-[(2,5-dimethylphenyl)-hydroxymethyl]butanoate
CID 62395439

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-amino-2-methylphenyl)-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-(5-amino-2-methylphenyl)-2,3-dihydroxypropanoate (CID 171863792) is methyl 3-(5-amino-2-methylphenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-(5-amino-2-methylphenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-(5-amino-2-methylphenyl)-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1cc(N)ccc1C.
What is the InChIKey of methyl 3-(5-amino-2-methylphenyl)-2,3-dihydroxypropanoate?
The InChIKey is IVZKXBDAFOKYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-6-3-4-7(12)5-8(6)9(13)10(14)11(15)16-2/h3-5,9-10,13-14H,12H2,1-2H3.
What are the key properties of methyl 3-(5-amino-2-methylphenyl)-2,3-dihydroxypropanoate?
methyl 3-(5-amino-2-methylphenyl)-2,3-dihydroxypropanoate has a molecular weight of 225.24 g/mol, XLogP of 0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-amino-2-methylphenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171863792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).