methyl 2,3-dihydroxy-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]propanoate

C13H19NO5 — CID 171865295

IUPACmethyl 2,3-dihydroxy-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]propanoate
SMILESCOC(=O)C(O)C(O)c1ccc(N(C)CCO)cc1
InChIInChI=1S/C13H19NO5/c1-14(7-8-15)10-5-3-9(4-6-10)11(16)12(17)13(18)19-2/h3-6,11-12,15-17H,7-8H2,1-2H3
InChIKeyTVLDFYJDVZSPPE-UHFFFAOYSA-N
MW269.30 g/mol
LogP-0.32
Rot. Bonds6

About methyl 2,3-dihydroxy-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]propanoate

methyl 2,3-dihydroxy-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]propanoate (PubChem CID 171865295) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl 2,3-dihydroxy-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2,3-dihydroxy-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]propanoate
PubChem CID171865295
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Namemethyl 2,3-dihydroxy-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]propanoate
SMILESCOC(=O)C(O)C(O)c1ccc(N(C)CCO)cc1
InChIInChI=1S/C13H19NO5/c1-14(7-8-15)10-5-3-9(4-6-10)11(16)12(17)13(18)19-2/h3-6,11-12,15-17H,7-8H2,1-2H3
InChIKeyTVLDFYJDVZSPPE-UHFFFAOYSA-N
XLogP-0.32
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
methyl 3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 15056442
methyl 3-(3,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863651
ethyl 4-[2-hydroxyethyl(methyl)amino]benzoate
CID 10242689
methyl 3-[4-(2-ethoxy-2-oxoacetyl)phenyl]-2,3-dihydroxypropanoate
CID 171865006
methyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate
CID 171863615
methyl 3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171864351
methyl 2,3-dihydroxy-3-[4-[(E)-3-oxobut-1-enyl]phenyl]propanoate
CID 132520989
methyl 2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 171864586
methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171863832
methyl 2-[4-[methyl(prop-2-enyl)amino]phenyl]propanoate
CID 57471710
3-(N-methyl-4-propan-2-ylanilino)propanoic acid
CID 17244983

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dihydroxy-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]propanoate?
The IUPAC name of methyl 2,3-dihydroxy-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]propanoate (CID 171865295) is methyl 2,3-dihydroxy-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]propanoate.
What is the SMILES notation for methyl 2,3-dihydroxy-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]propanoate?
The canonical SMILES for methyl 2,3-dihydroxy-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]propanoate is COC(=O)C(O)C(O)c1ccc(N(C)CCO)cc1.
What is the InChIKey of methyl 2,3-dihydroxy-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]propanoate?
The InChIKey is TVLDFYJDVZSPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-14(7-8-15)10-5-3-9(4-6-10)11(16)12(17)13(18)19-2/h3-6,11-12,15-17H,7-8H2,1-2H3.
What are the key properties of methyl 2,3-dihydroxy-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]propanoate?
methyl 2,3-dihydroxy-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]propanoate has a molecular weight of 269.30 g/mol, XLogP of -0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dihydroxy-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]propanoate is sourced from PubChem (CID 171865295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).