(2,5-dihydroxyphenyl) (2S)-2-aminopropanoate

C9H11NO4 — CID 90946685

IUPAC(2,5-dihydroxyphenyl) (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)Oc1cc(O)ccc1O
InChIInChI=1S/C9H11NO4/c1-5(10)9(13)14-8-4-6(11)2-3-7(8)12/h2-5,11-12H,10H2,1H3/t5-/m0/s1
InChIKeyURIXPJNLBRYEQD-YFKPBYRVSA-N
MW197.19 g/mol
LogP0.35
Rot. Bonds2

About (2,5-dihydroxyphenyl) (2S)-2-aminopropanoate

(2,5-dihydroxyphenyl) (2S)-2-aminopropanoate (PubChem CID 90946685) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is (2,5-dihydroxyphenyl) (2S)-2-aminopropanoate.

Molecular Properties

Compound Name(2,5-dihydroxyphenyl) (2S)-2-aminopropanoate
PubChem CID90946685
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name(2,5-dihydroxyphenyl) (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)Oc1cc(O)ccc1O
InChIInChI=1S/C9H11NO4/c1-5(10)9(13)14-8-4-6(11)2-3-7(8)12/h2-5,11-12H,10H2,1H3/t5-/m0/s1
InChIKeyURIXPJNLBRYEQD-YFKPBYRVSA-N
XLogP0.35
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxyphenyl) (2S)-2-aminopropanoate?
The IUPAC name of (2,5-dihydroxyphenyl) (2S)-2-aminopropanoate (CID 90946685) is (2,5-dihydroxyphenyl) (2S)-2-aminopropanoate.
What is the SMILES notation for (2,5-dihydroxyphenyl) (2S)-2-aminopropanoate?
The canonical SMILES for (2,5-dihydroxyphenyl) (2S)-2-aminopropanoate is C[C@H](N)C(=O)Oc1cc(O)ccc1O.
What is the InChIKey of (2,5-dihydroxyphenyl) (2S)-2-aminopropanoate?
The InChIKey is URIXPJNLBRYEQD-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H11NO4/c1-5(10)9(13)14-8-4-6(11)2-3-7(8)12/h2-5,11-12H,10H2,1H3/t5-/m0/s1.
What are the key properties of (2,5-dihydroxyphenyl) (2S)-2-aminopropanoate?
(2,5-dihydroxyphenyl) (2S)-2-aminopropanoate has a molecular weight of 197.19 g/mol, XLogP of 0.35, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxyphenyl) (2S)-2-aminopropanoate is sourced from PubChem (CID 90946685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).