methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]propanoate

C13H19NO4 — CID 168594899

IUPACmethyl 2-[4-(2,3-dihydroxypropylamino)phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(NCC(O)CO)cc1
InChIInChI=1S/C13H19NO4/c1-9(13(17)18-2)10-3-5-11(6-4-10)14-7-12(16)8-15/h3-6,9,12,14-16H,7-8H2,1-2H3
InChIKeyDWZXLKKAWMOTNL-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.73
Rot. Bonds6

About methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]propanoate

methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]propanoate (PubChem CID 168594899) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(2,3-dihydroxypropylamino)phenyl]propanoate
PubChem CID168594899
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl 2-[4-(2,3-dihydroxypropylamino)phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(NCC(O)CO)cc1
InChIInChI=1S/C13H19NO4/c1-9(13(17)18-2)10-3-5-11(6-4-10)14-7-12(16)8-15/h3-6,9,12,14-16H,7-8H2,1-2H3
InChIKeyDWZXLKKAWMOTNL-UHFFFAOYSA-N
XLogP0.73
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-butan-2-yloxyanilino)propane-1,2-diol
CID 168593444
propan-2-yl 4-[4-(2,3-dihydroxypropylamino)phenyl]benzoate
CID 168596264
methyl 2-[4-(carbamoylamino)phenyl]propanoate
CID 67303594
methyl 2-[(4-butan-2-ylanilino)methyl]butanoate
CID 115252982
tert-butyl N-[4-(2,3-dihydroxypropylamino)phenyl]carbamate
CID 168596980
methyl 2-(4-formamidophenyl)propanoate
CID 11356229
methyl 2-(4-aminophenyl)propanoate
CID 3016109
2-[4-(2,3-dihydroxypropylamino)phenyl]acetic acid
CID 82095820
3-(4-chloroanilino)propane-1,2-diol
CID 76891534
methyl 2-[4-(iodomethyl)phenyl]propanoate
CID 142631167
methyl 2-[4-(2-hydroxypropoxy)phenyl]propanoate
CID 139911211
methyl 2-[4-(2-hydroxy-2-methylpropyl)phenyl]propanoate
CID 25020809

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]propanoate?
The IUPAC name of methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]propanoate (CID 168594899) is methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]propanoate.
What is the SMILES notation for methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]propanoate?
The canonical SMILES for methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]propanoate is COC(=O)C(C)c1ccc(NCC(O)CO)cc1.
What is the InChIKey of methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]propanoate?
The InChIKey is DWZXLKKAWMOTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-9(13(17)18-2)10-3-5-11(6-4-10)14-7-12(16)8-15/h3-6,9,12,14-16H,7-8H2,1-2H3.
What are the key properties of methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]propanoate?
methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]propanoate has a molecular weight of 253.30 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]propanoate is sourced from PubChem (CID 168594899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).