ethyl (3S)-3-amino-3-(2,5-dihydroxyphenyl)propanoate

C11H15NO4 — CID 171220684

IUPACethyl (3S)-3-amino-3-(2,5-dihydroxyphenyl)propanoate
SMILESCCOC(=O)C[C@H](N)c1cc(O)ccc1O
InChIInChI=1S/C11H15NO4/c1-2-16-11(15)6-9(12)8-5-7(13)3-4-10(8)14/h3-5,9,13-14H,2,6,12H2,1H3/t9-/m0/s1
InChIKeyYOPBTXLHIVVQOT-VIFPVBQESA-N
MW225.24 g/mol
LogP1.05
Rot. Bonds4

About ethyl (3S)-3-amino-3-(2,5-dihydroxyphenyl)propanoate

ethyl (3S)-3-amino-3-(2,5-dihydroxyphenyl)propanoate (PubChem CID 171220684) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(2,5-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(2,5-dihydroxyphenyl)propanoate
PubChem CID171220684
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Nameethyl (3S)-3-amino-3-(2,5-dihydroxyphenyl)propanoate
SMILESCCOC(=O)C[C@H](N)c1cc(O)ccc1O
InChIInChI=1S/C11H15NO4/c1-2-16-11(15)6-9(12)8-5-7(13)3-4-10(8)14/h3-5,9,13-14H,2,6,12H2,1H3/t9-/m0/s1
InChIKeyYOPBTXLHIVVQOT-VIFPVBQESA-N
XLogP1.05
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-(2,5-dihydroxyphenyl)propanoic acid
CID 53417335
methyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoate
CID 171239593
ethyl (3R)-3-amino-3-(2-hydroxy-4-methylphenyl)propanoate;hydrochloride
CID 171212429
ethyl (3R)-3-amino-3-(3-hydroxyphenyl)propanoate
CID 686204
methyl (3R)-3-amino-3-(2,4-dihydroxyphenyl)propanoate;hydrochloride
CID 171246307
2-amino-4-(2,5-dihydroxyphenyl)hexanoic acid
CID 174512800
ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate
CID 104980074
ethyl 3-hydroxy-3-(2-hydroxyphenyl)propanoate
CID 11183417
methyl (3S)-3-amino-3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoate
CID 171254727
ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride
CID 171202939
benzene-1,2,4-triol;diethyl 2-methylpropanedioate
CID 174557220
ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate
CID 4311402

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(2,5-dihydroxyphenyl)propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(2,5-dihydroxyphenyl)propanoate (CID 171220684) is ethyl (3S)-3-amino-3-(2,5-dihydroxyphenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(2,5-dihydroxyphenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(2,5-dihydroxyphenyl)propanoate is CCOC(=O)C[C@H](N)c1cc(O)ccc1O.
What is the InChIKey of ethyl (3S)-3-amino-3-(2,5-dihydroxyphenyl)propanoate?
The InChIKey is YOPBTXLHIVVQOT-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15NO4/c1-2-16-11(15)6-9(12)8-5-7(13)3-4-10(8)14/h3-5,9,13-14H,2,6,12H2,1H3/t9-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(2,5-dihydroxyphenyl)propanoate?
ethyl (3S)-3-amino-3-(2,5-dihydroxyphenyl)propanoate has a molecular weight of 225.24 g/mol, XLogP of 1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(2,5-dihydroxyphenyl)propanoate is sourced from PubChem (CID 171220684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).