methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate

C10H13NO4 — CID 23497

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IUPACmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m0/s1
InChIKeyXBBDACCLCFWBSI-ZETCQYMHSA-N
MW211.22 g/mol
LogP0.14
Rot. Bonds3

About methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate

methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 23497) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
PubChem CID23497
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Namemethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m0/s1
InChIKeyXBBDACCLCFWBSI-ZETCQYMHSA-N
XLogP0.14
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.14
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate (CID 23497) is methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate is COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.
What is the InChIKey of methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The InChIKey is XBBDACCLCFWBSI-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 211.22 g/mol, XLogP of 0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 23497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).