methyl (2R,3S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate

C11H15NO5 — CID 14030167

IUPACmethyl (2R,3S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate
SMILESCN[C@@H](C(=O)OC)[C@@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C11H15NO5/c1-12-9(11(16)17-2)10(15)6-3-4-7(13)8(14)5-6/h3-5,9-10,12-15H,1-2H3/t9-,10+/m1/s1
InChIKeyQUJHJYHGERRQOF-ZJUUUORDSA-N
MW241.24 g/mol
LogP-0.11
Rot. Bonds4

About methyl (2R,3S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate

methyl (2R,3S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate (PubChem CID 14030167) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is methyl (2R,3S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate
PubChem CID14030167
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Namemethyl (2R,3S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate
SMILESCN[C@@H](C(=O)OC)[C@@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C11H15NO5/c1-12-9(11(16)17-2)10(15)6-3-4-7(13)8(14)5-6/h3-5,9-10,12-15H,1-2H3/t9-,10+/m1/s1
InChIKeyQUJHJYHGERRQOF-ZJUUUORDSA-N
XLogP-0.11
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 5-0.11
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate?
The IUPAC name of methyl (2R,3S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate (CID 14030167) is methyl (2R,3S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate.
What is the SMILES notation for methyl (2R,3S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate?
The canonical SMILES for methyl (2R,3S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate is CN[C@@H](C(=O)OC)[C@@H](O)c1ccc(O)c(O)c1.
What is the InChIKey of methyl (2R,3S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate?
The InChIKey is QUJHJYHGERRQOF-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H15NO5/c1-12-9(11(16)17-2)10(15)6-3-4-7(13)8(14)5-6/h3-5,9-10,12-15H,1-2H3/t9-,10+/m1/s1.
What are the key properties of methyl (2R,3S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate?
methyl (2R,3S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate has a molecular weight of 241.24 g/mol, XLogP of -0.11, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate is sourced from PubChem (CID 14030167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).