6-[[(2S)-2-hydroxy-3-phenylpropyl]-methylamino]pyridine-2-carboxylic acid

C16H18N2O3 — CID 164634556

IUPAC6-[[(2S)-2-hydroxy-3-phenylpropyl]-methylamino]pyridine-2-carboxylic acid
SMILESCN(C[C@@H](O)Cc1ccccc1)c1cccc(C(=O)O)n1
InChIInChI=1S/C16H18N2O3/c1-18(15-9-5-8-14(17-15)16(20)21)11-13(19)10-12-6-3-2-4-7-12/h2-9,13,19H,10-11H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyKZQRNPSITCTSCC-ZDUSSCGKSA-N
MW286.33 g/mol
LogP1.82
Rot. Bonds6

About 6-[[(2S)-2-hydroxy-3-phenylpropyl]-methylamino]pyridine-2-carboxylic acid

6-[[(2S)-2-hydroxy-3-phenylpropyl]-methylamino]pyridine-2-carboxylic acid (PubChem CID 164634556) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 6-[[(2S)-2-hydroxy-3-phenylpropyl]-methylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(2S)-2-hydroxy-3-phenylpropyl]-methylamino]pyridine-2-carboxylic acid
PubChem CID164634556
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name6-[[(2S)-2-hydroxy-3-phenylpropyl]-methylamino]pyridine-2-carboxylic acid
SMILESCN(C[C@@H](O)Cc1ccccc1)c1cccc(C(=O)O)n1
InChIInChI=1S/C16H18N2O3/c1-18(15-9-5-8-14(17-15)16(20)21)11-13(19)10-12-6-3-2-4-7-12/h2-9,13,19H,10-11H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyKZQRNPSITCTSCC-ZDUSSCGKSA-N
XLogP1.82
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-hydroxy-3-phenylpropyl]-methylamino]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[(2S)-2-hydroxy-3-phenylpropyl]-methylamino]pyridine-2-carboxylic acid (CID 164634556) is 6-[[(2S)-2-hydroxy-3-phenylpropyl]-methylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[(2S)-2-hydroxy-3-phenylpropyl]-methylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[(2S)-2-hydroxy-3-phenylpropyl]-methylamino]pyridine-2-carboxylic acid is CN(C[C@@H](O)Cc1ccccc1)c1cccc(C(=O)O)n1.
What is the InChIKey of 6-[[(2S)-2-hydroxy-3-phenylpropyl]-methylamino]pyridine-2-carboxylic acid?
The InChIKey is KZQRNPSITCTSCC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-18(15-9-5-8-14(17-15)16(20)21)11-13(19)10-12-6-3-2-4-7-12/h2-9,13,19H,10-11H2,1H3,(H,20,21)/t13-/m0/s1.
What are the key properties of 6-[[(2S)-2-hydroxy-3-phenylpropyl]-methylamino]pyridine-2-carboxylic acid?
6-[[(2S)-2-hydroxy-3-phenylpropyl]-methylamino]pyridine-2-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-hydroxy-3-phenylpropyl]-methylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 164634556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).