(2S)-2-amino-3-(3,4-dihydroxy-2H-pyridin-1-yl)propanoic acid

C8H12N2O4 — CID 21145091

IUPAC(2S)-2-amino-3-(3,4-dihydroxy-2H-pyridin-1-yl)propanoic acid
SMILESN[C@@H](CN1C=CC(O)=C(O)C1)C(=O)O
InChIInChI=1S/C8H12N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,5,11-12H,3-4,9H2,(H,13,14)/t5-/m0/s1
InChIKeyVQLFWMJSHRLKHO-YFKPBYRVSA-N
MW200.19 g/mol
LogP-0.44
Rot. Bonds3

About (2S)-2-amino-3-(3,4-dihydroxy-2H-pyridin-1-yl)propanoic acid

(2S)-2-amino-3-(3,4-dihydroxy-2H-pyridin-1-yl)propanoic acid (PubChem CID 21145091) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxy-2H-pyridin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxy-2H-pyridin-1-yl)propanoic acid
PubChem CID21145091
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxy-2H-pyridin-1-yl)propanoic acid
SMILESN[C@@H](CN1C=CC(O)=C(O)C1)C(=O)O
InChIInChI=1S/C8H12N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,5,11-12H,3-4,9H2,(H,13,14)/t5-/m0/s1
InChIKeyVQLFWMJSHRLKHO-YFKPBYRVSA-N
XLogP-0.44
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxy-2H-pyridin-1-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxy-2H-pyridin-1-yl)propanoic acid (CID 21145091) is (2S)-2-amino-3-(3,4-dihydroxy-2H-pyridin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxy-2H-pyridin-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxy-2H-pyridin-1-yl)propanoic acid is N[C@@H](CN1C=CC(O)=C(O)C1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxy-2H-pyridin-1-yl)propanoic acid?
The InChIKey is VQLFWMJSHRLKHO-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,5,11-12H,3-4,9H2,(H,13,14)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxy-2H-pyridin-1-yl)propanoic acid?
(2S)-2-amino-3-(3,4-dihydroxy-2H-pyridin-1-yl)propanoic acid has a molecular weight of 200.19 g/mol, XLogP of -0.44, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dihydroxy-2H-pyridin-1-yl)propanoic acid is sourced from PubChem (CID 21145091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).