ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrochloride

C12H18ClNO4 — CID 17276

IUPACethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrochloride
SMILESCCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1.Cl
InChIInChI=1S/C12H17NO4.ClH/c1-3-17-11(16)12(2,13)7-8-4-5-9(14)10(15)6-8;/h4-6,14-15H,3,7,13H2,1-2H3;1H/t12-;/m0./s1
InChIKeyQSRVZCCJDKYRRF-YDALLXLXSA-N
MW275.73 g/mol
LogP1.34
Rot. Bonds4

About ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrochloride

ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrochloride (PubChem CID 17276) has the molecular formula C12H18ClNO4 and a molecular weight of 275.73 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrochloride
PubChem CID17276
Molecular FormulaC12H18ClNO4
Molecular Weight275.73 g/mol
Exact Mass275.09
IUPAC Nameethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrochloride
SMILESCCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1.Cl
InChIInChI=1S/C12H17NO4.ClH/c1-3-17-11(16)12(2,13)7-8-4-5-9(14)10(15)6-8;/h4-6,14-15H,3,7,13H2,1-2H3;1H/t12-;/m0./s1
InChIKeyQSRVZCCJDKYRRF-YDALLXLXSA-N
XLogP1.34
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrochloride?
The IUPAC name of ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrochloride (CID 17276) is ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrochloride.
What is the SMILES notation for ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrochloride?
The canonical SMILES for ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrochloride is CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1.Cl.
What is the InChIKey of ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrochloride?
The InChIKey is QSRVZCCJDKYRRF-YDALLXLXSA-N. The full InChI is InChI=1S/C12H17NO4.ClH/c1-3-17-11(16)12(2,13)7-8-4-5-9(14)10(15)6-8;/h4-6,14-15H,3,7,13H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrochloride?
ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrochloride has a molecular weight of 275.73 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrochloride is sourced from PubChem (CID 17276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).