ethyl 2-amino-3-[4-hydroxy-2-(1-hydroxyethyl)phenyl]propanoate

C13H19NO4 — CID 141446103

IUPACethyl 2-amino-3-[4-hydroxy-2-(1-hydroxyethyl)phenyl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(O)cc1C(C)O
InChIInChI=1S/C13H19NO4/c1-3-18-13(17)12(14)6-9-4-5-10(16)7-11(9)8(2)15/h4-5,7-8,12,15-16H,3,6,14H2,1-2H3
InChIKeyACEMAZTUWDCKSU-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.88
Rot. Bonds5

About ethyl 2-amino-3-[4-hydroxy-2-(1-hydroxyethyl)phenyl]propanoate

ethyl 2-amino-3-[4-hydroxy-2-(1-hydroxyethyl)phenyl]propanoate (PubChem CID 141446103) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 2-amino-3-[4-hydroxy-2-(1-hydroxyethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[4-hydroxy-2-(1-hydroxyethyl)phenyl]propanoate
PubChem CID141446103
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nameethyl 2-amino-3-[4-hydroxy-2-(1-hydroxyethyl)phenyl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(O)cc1C(C)O
InChIInChI=1S/C13H19NO4/c1-3-18-13(17)12(14)6-9-4-5-10(16)7-11(9)8(2)15/h4-5,7-8,12,15-16H,3,6,14H2,1-2H3
InChIKeyACEMAZTUWDCKSU-UHFFFAOYSA-N
XLogP0.88
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-amino-3-(2-bromo-5-hydroxyphenyl)propanoate
CID 170884939
ethyl 2-amino-3-(2,4-dimethylphenyl)propanoate
CID 4031511
ethyl 2-amino-3-(2-hydroxyphenyl)propanoate
CID 14009054
ethyl 2-amino-3-(2-hydroxy-3,4-dimethylphenyl)propanoate
CID 170885706
methyl (2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 20846170
ethyl (2S)-2-amino-3-(3-hydroxyphenyl)propanoate
CID 54017853
methyl (2R)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 15730454
ethyl 2-amino-3-(2,4-diethoxyphenyl)propanoate
CID 170885142
ethyl 2-amino-3-(2-hydroxyphenyl)propanoate;hydrochloride
CID 86133997
azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401
ethyl (2S)-2-amino-3-[2-[(4E)-cyclooct-4-en-1-yl]oxy-4-hydroxyphenyl]propanoate
CID 175208789
3-[(1S)-1-amino-2-hydroxypropyl]-4-ethylphenol
CID 131128646

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[4-hydroxy-2-(1-hydroxyethyl)phenyl]propanoate?
The IUPAC name of ethyl 2-amino-3-[4-hydroxy-2-(1-hydroxyethyl)phenyl]propanoate (CID 141446103) is ethyl 2-amino-3-[4-hydroxy-2-(1-hydroxyethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[4-hydroxy-2-(1-hydroxyethyl)phenyl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[4-hydroxy-2-(1-hydroxyethyl)phenyl]propanoate is CCOC(=O)C(N)Cc1ccc(O)cc1C(C)O.
What is the InChIKey of ethyl 2-amino-3-[4-hydroxy-2-(1-hydroxyethyl)phenyl]propanoate?
The InChIKey is ACEMAZTUWDCKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-18-13(17)12(14)6-9-4-5-10(16)7-11(9)8(2)15/h4-5,7-8,12,15-16H,3,6,14H2,1-2H3.
What are the key properties of ethyl 2-amino-3-[4-hydroxy-2-(1-hydroxyethyl)phenyl]propanoate?
ethyl 2-amino-3-[4-hydroxy-2-(1-hydroxyethyl)phenyl]propanoate has a molecular weight of 253.30 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[4-hydroxy-2-(1-hydroxyethyl)phenyl]propanoate is sourced from PubChem (CID 141446103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).