(2S)-2-amino-1-(2,4,6-trihydroxyphenyl)propan-1-one

C9H11NO4 — CID 118469870

IUPAC(2S)-2-amino-1-(2,4,6-trihydroxyphenyl)propan-1-one
SMILESC[C@H](N)C(=O)c1c(O)cc(O)cc1O
InChIInChI=1S/C9H11NO4/c1-4(10)9(14)8-6(12)2-5(11)3-7(8)13/h2-4,11-13H,10H2,1H3/t4-/m0/s1
InChIKeyCDOZQPYKEOCBOM-BYPYZUCNSA-N
MW197.19 g/mol
LogP0.33
Rot. Bonds2

About (2S)-2-amino-1-(2,4,6-trihydroxyphenyl)propan-1-one

(2S)-2-amino-1-(2,4,6-trihydroxyphenyl)propan-1-one (PubChem CID 118469870) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is (2S)-2-amino-1-(2,4,6-trihydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(2,4,6-trihydroxyphenyl)propan-1-one
PubChem CID118469870
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name(2S)-2-amino-1-(2,4,6-trihydroxyphenyl)propan-1-one
SMILESC[C@H](N)C(=O)c1c(O)cc(O)cc1O
InChIInChI=1S/C9H11NO4/c1-4(10)9(14)8-6(12)2-5(11)3-7(8)13/h2-4,11-13H,10H2,1H3/t4-/m0/s1
InChIKeyCDOZQPYKEOCBOM-BYPYZUCNSA-N
XLogP0.33
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(2,4,6-trihydroxyphenyl)propan-1-one?
The IUPAC name of (2S)-2-amino-1-(2,4,6-trihydroxyphenyl)propan-1-one (CID 118469870) is (2S)-2-amino-1-(2,4,6-trihydroxyphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(2,4,6-trihydroxyphenyl)propan-1-one?
The canonical SMILES for (2S)-2-amino-1-(2,4,6-trihydroxyphenyl)propan-1-one is C[C@H](N)C(=O)c1c(O)cc(O)cc1O.
What is the InChIKey of (2S)-2-amino-1-(2,4,6-trihydroxyphenyl)propan-1-one?
The InChIKey is CDOZQPYKEOCBOM-BYPYZUCNSA-N. The full InChI is InChI=1S/C9H11NO4/c1-4(10)9(14)8-6(12)2-5(11)3-7(8)13/h2-4,11-13H,10H2,1H3/t4-/m0/s1.
What are the key properties of (2S)-2-amino-1-(2,4,6-trihydroxyphenyl)propan-1-one?
(2S)-2-amino-1-(2,4,6-trihydroxyphenyl)propan-1-one has a molecular weight of 197.19 g/mol, XLogP of 0.33, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(2,4,6-trihydroxyphenyl)propan-1-one is sourced from PubChem (CID 118469870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).