methyl (2S)-2-amino-2-(3,5-dihydroxyphenyl)acetate;hydrochloride

C9H12ClNO4 — CID 171199915

IUPACmethyl (2S)-2-amino-2-(3,5-dihydroxyphenyl)acetate;hydrochloride
SMILESCOC(=O)[C@@H](N)c1cc(O)cc(O)c1.Cl
InChIInChI=1S/C9H11NO4.ClH/c1-14-9(13)8(10)5-2-6(11)4-7(12)3-5;/h2-4,8,11-12H,10H2,1H3;1H/t8-;/m0./s1
InChIKeyGHVDMAVIETZWTD-QRPNPIFTSA-N
MW233.65 g/mol
LogP0.69
Rot. Bonds2

About methyl (2S)-2-amino-2-(3,5-dihydroxyphenyl)acetate;hydrochloride

methyl (2S)-2-amino-2-(3,5-dihydroxyphenyl)acetate;hydrochloride (PubChem CID 171199915) has the molecular formula C9H12ClNO4 and a molecular weight of 233.65 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-(3,5-dihydroxyphenyl)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-(3,5-dihydroxyphenyl)acetate;hydrochloride
PubChem CID171199915
Molecular FormulaC9H12ClNO4
Molecular Weight233.65 g/mol
Exact Mass233.05
IUPAC Namemethyl (2S)-2-amino-2-(3,5-dihydroxyphenyl)acetate;hydrochloride
SMILESCOC(=O)[C@@H](N)c1cc(O)cc(O)c1.Cl
InChIInChI=1S/C9H11NO4.ClH/c1-14-9(13)8(10)5-2-6(11)4-7(12)3-5;/h2-4,8,11-12H,10H2,1H3;1H/t8-;/m0./s1
InChIKeyGHVDMAVIETZWTD-QRPNPIFTSA-N
XLogP0.69
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.65
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl (2R)-2-amino-2-(2,4,6-trihydroxyphenyl)acetate;hydrochloride
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methyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-(3,5-dihydroxyphenyl)acetate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-2-(3,5-dihydroxyphenyl)acetate;hydrochloride (CID 171199915) is methyl (2S)-2-amino-2-(3,5-dihydroxyphenyl)acetate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-2-(3,5-dihydroxyphenyl)acetate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-2-(3,5-dihydroxyphenyl)acetate;hydrochloride is COC(=O)[C@@H](N)c1cc(O)cc(O)c1.Cl.
What is the InChIKey of methyl (2S)-2-amino-2-(3,5-dihydroxyphenyl)acetate;hydrochloride?
The InChIKey is GHVDMAVIETZWTD-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H11NO4.ClH/c1-14-9(13)8(10)5-2-6(11)4-7(12)3-5;/h2-4,8,11-12H,10H2,1H3;1H/t8-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-2-(3,5-dihydroxyphenyl)acetate;hydrochloride?
methyl (2S)-2-amino-2-(3,5-dihydroxyphenyl)acetate;hydrochloride has a molecular weight of 233.65 g/mol, XLogP of 0.69, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-(3,5-dihydroxyphenyl)acetate;hydrochloride is sourced from PubChem (CID 171199915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).