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

C11H15NO5 — CID 10331898

IUPACmethyl (2S,3R)-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+/m0/s1
InChIKeyQUJHJYHGERRQOF-VHSXEESVSA-N
MW241.24 g/mol
LogP-0.11
Rot. Bonds4

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

methyl (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate (PubChem CID 10331898) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is methyl (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate
PubChem CID10331898
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Namemethyl (2S,3R)-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+/m0/s1
InChIKeyQUJHJYHGERRQOF-VHSXEESVSA-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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Related Compounds

methyl (2R,3S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate
CID 14030167
propan-2-yl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate
CID 139661090
methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
CID 70351176
4-[(1R,2S)-1-hydroxy-2-(methylamino)propyl]benzene-1,2-diol
CID 11106302
methyl (2R,3R)-2-acetamido-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate
CID 15484499
4-[(R)-hydroxy(methylamino)methyl]benzene-1,2-diol
CID 58060681
methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171863832
ethyl 3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146286748
methyl 3-(3-chloro-4-hydroxyphenyl)-3-hydroxy-2-methylpropanoate
CID 62394188
2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxy-N,N-dimethylpropanamide
CID 76683329
sodium;(2S,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;hydride
CID 173371497
ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 69387082

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate?
The IUPAC name of methyl (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate (CID 10331898) is methyl (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate.
What is the SMILES notation for methyl (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate?
The canonical SMILES for methyl (2S,3R)-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 (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate?
The InChIKey is QUJHJYHGERRQOF-VHSXEESVSA-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+/m0/s1.
What are the key properties of methyl (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate?
methyl (2S,3R)-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 (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate is sourced from PubChem (CID 10331898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).