methyl 2-amino-3-(2-hydroxy-5-methoxy-3-methylphenyl)propanoate

C12H17NO4 — CID 170884303

IUPACmethyl 2-amino-3-(2-hydroxy-5-methoxy-3-methylphenyl)propanoate
SMILESCOC(=O)C(N)Cc1cc(OC)cc(C)c1O
InChIInChI=1S/C12H17NO4/c1-7-4-9(16-2)5-8(11(7)14)6-10(13)12(15)17-3/h4-5,10,14H,6,13H2,1-3H3
InChIKeyJZOMBJZYPBXBNW-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.75
Rot. Bonds4

About methyl 2-amino-3-(2-hydroxy-5-methoxy-3-methylphenyl)propanoate

methyl 2-amino-3-(2-hydroxy-5-methoxy-3-methylphenyl)propanoate (PubChem CID 170884303) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl 2-amino-3-(2-hydroxy-5-methoxy-3-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(2-hydroxy-5-methoxy-3-methylphenyl)propanoate
PubChem CID170884303
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namemethyl 2-amino-3-(2-hydroxy-5-methoxy-3-methylphenyl)propanoate
SMILESCOC(=O)C(N)Cc1cc(OC)cc(C)c1O
InChIInChI=1S/C12H17NO4/c1-7-4-9(16-2)5-8(11(7)14)6-10(13)12(15)17-3/h4-5,10,14H,6,13H2,1-3H3
InChIKeyJZOMBJZYPBXBNW-UHFFFAOYSA-N
XLogP0.75
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-amino-3-(2-hydroxy-5-methoxyphenyl)propanoate
CID 171238032
1-(2-hydroxy-5-methoxy-3-methylphenyl)propan-2-one
CID 84665339
methyl 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate
CID 144595583
methyl (2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 20846170
methyl (2R)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 15730454
methyl (2R)-2-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoate
CID 171238105
methyl 2-amino-3-(5-ethyl-2-hydroxy-3-methoxyphenyl)propanoate
CID 170884311
methyl 2-amino-3-(2,4,5-trihydroxyphenyl)propanoate
CID 170883293
4-methoxy-2-methyl-6-(methylaminomethyl)phenol
CID 84657983
methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate
CID 91978759
methyl (2S)-2-amino-3-(4-amino-2-chloro-5-methylphenyl)propanoate
CID 171238553
ethyl 2-amino-3-(2-hydroxy-5-methoxyphenyl)propanoate
CID 62962945

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(2-hydroxy-5-methoxy-3-methylphenyl)propanoate?
The IUPAC name of methyl 2-amino-3-(2-hydroxy-5-methoxy-3-methylphenyl)propanoate (CID 170884303) is methyl 2-amino-3-(2-hydroxy-5-methoxy-3-methylphenyl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(2-hydroxy-5-methoxy-3-methylphenyl)propanoate?
The canonical SMILES for methyl 2-amino-3-(2-hydroxy-5-methoxy-3-methylphenyl)propanoate is COC(=O)C(N)Cc1cc(OC)cc(C)c1O.
What is the InChIKey of methyl 2-amino-3-(2-hydroxy-5-methoxy-3-methylphenyl)propanoate?
The InChIKey is JZOMBJZYPBXBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-7-4-9(16-2)5-8(11(7)14)6-10(13)12(15)17-3/h4-5,10,14H,6,13H2,1-3H3.
What are the key properties of methyl 2-amino-3-(2-hydroxy-5-methoxy-3-methylphenyl)propanoate?
methyl 2-amino-3-(2-hydroxy-5-methoxy-3-methylphenyl)propanoate has a molecular weight of 239.27 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(2-hydroxy-5-methoxy-3-methylphenyl)propanoate is sourced from PubChem (CID 170884303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).