methyl 2-amino-3-(2,4,5-trihydroxyphenyl)propanoate

C10H13NO5 — CID 170883293

IUPACmethyl 2-amino-3-(2,4,5-trihydroxyphenyl)propanoate
SMILESCOC(=O)C(N)Cc1cc(O)c(O)cc1O
InChIInChI=1S/C10H13NO5/c1-16-10(15)6(11)2-5-3-8(13)9(14)4-7(5)12/h3-4,6,12-14H,2,11H2,1H3
InChIKeyFEGUTYUKCCRCIM-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.15
Rot. Bonds3

About methyl 2-amino-3-(2,4,5-trihydroxyphenyl)propanoate

methyl 2-amino-3-(2,4,5-trihydroxyphenyl)propanoate (PubChem CID 170883293) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is methyl 2-amino-3-(2,4,5-trihydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(2,4,5-trihydroxyphenyl)propanoate
PubChem CID170883293
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Namemethyl 2-amino-3-(2,4,5-trihydroxyphenyl)propanoate
SMILESCOC(=O)C(N)Cc1cc(O)c(O)cc1O
InChIInChI=1S/C10H13NO5/c1-16-10(15)6(11)2-5-3-8(13)9(14)4-7(5)12/h3-4,6,12-14H,2,11H2,1H3
InChIKeyFEGUTYUKCCRCIM-UHFFFAOYSA-N
XLogP-0.15
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-3-(5-bromo-4-fluoro-2-hydroxyphenyl)propanoate
CID 170884169
methyl (2R)-2-amino-3-(2-hydroxy-5-methoxyphenyl)propanoate
CID 171238032
methyl (2R)-2-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoate
CID 171238105
methyl 2-amino-3-(3,4,5-trihydroxyphenyl)propanoate
CID 91499615
methyl 2-amino-3-(2,4,6-trihydroxyphenyl)propanoate
CID 170883280
methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate
CID 171238194
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 2-amino-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)propanoate
CID 170884170
methyl 2-amino-3-(4-fluoro-3-hydroxyphenyl)propanoate
CID 77391788
methyl 2-amino-3-(2-hydroxy-5-methoxy-3-methylphenyl)propanoate
CID 170884303
methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride
CID 146160453

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(2,4,5-trihydroxyphenyl)propanoate?
The IUPAC name of methyl 2-amino-3-(2,4,5-trihydroxyphenyl)propanoate (CID 170883293) is methyl 2-amino-3-(2,4,5-trihydroxyphenyl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(2,4,5-trihydroxyphenyl)propanoate?
The canonical SMILES for methyl 2-amino-3-(2,4,5-trihydroxyphenyl)propanoate is COC(=O)C(N)Cc1cc(O)c(O)cc1O.
What is the InChIKey of methyl 2-amino-3-(2,4,5-trihydroxyphenyl)propanoate?
The InChIKey is FEGUTYUKCCRCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5/c1-16-10(15)6(11)2-5-3-8(13)9(14)4-7(5)12/h3-4,6,12-14H,2,11H2,1H3.
What are the key properties of methyl 2-amino-3-(2,4,5-trihydroxyphenyl)propanoate?
methyl 2-amino-3-(2,4,5-trihydroxyphenyl)propanoate has a molecular weight of 227.22 g/mol, XLogP of -0.15, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(2,4,5-trihydroxyphenyl)propanoate is sourced from PubChem (CID 170883293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).