(2S)-3-(4-hydroxyphenyl)-2-(pyridin-3-ylmethylamino)propanoic acid

C15H16N2O3 — CID 90702061

IUPAC(2S)-3-(4-hydroxyphenyl)-2-(pyridin-3-ylmethylamino)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(O)cc1)NCc1cccnc1
InChIInChI=1S/C15H16N2O3/c18-13-5-3-11(4-6-13)8-14(15(19)20)17-10-12-2-1-7-16-9-12/h1-7,9,14,17-18H,8,10H2,(H,19,20)/t14-/m0/s1
InChIKeyXQBKUTKLIBXMMV-AWEZNQCLSA-N
MW272.30 g/mol
LogP1.57
Rot. Bonds6

About (2S)-3-(4-hydroxyphenyl)-2-(pyridin-3-ylmethylamino)propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-(pyridin-3-ylmethylamino)propanoic acid (PubChem CID 90702061) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-(pyridin-3-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-(pyridin-3-ylmethylamino)propanoic acid
PubChem CID90702061
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-(pyridin-3-ylmethylamino)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(O)cc1)NCc1cccnc1
InChIInChI=1S/C15H16N2O3/c18-13-5-3-11(4-6-13)8-14(15(19)20)17-10-12-2-1-7-16-9-12/h1-7,9,14,17-18H,8,10H2,(H,19,20)/t14-/m0/s1
InChIKeyXQBKUTKLIBXMMV-AWEZNQCLSA-N
XLogP1.57
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-(pyridin-3-ylmethylamino)propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-(pyridin-3-ylmethylamino)propanoic acid (CID 90702061) is (2S)-3-(4-hydroxyphenyl)-2-(pyridin-3-ylmethylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-(pyridin-3-ylmethylamino)propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-(pyridin-3-ylmethylamino)propanoic acid is O=C(O)[C@H](Cc1ccc(O)cc1)NCc1cccnc1.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-(pyridin-3-ylmethylamino)propanoic acid?
The InChIKey is XQBKUTKLIBXMMV-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16N2O3/c18-13-5-3-11(4-6-13)8-14(15(19)20)17-10-12-2-1-7-16-9-12/h1-7,9,14,17-18H,8,10H2,(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-(pyridin-3-ylmethylamino)propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-(pyridin-3-ylmethylamino)propanoic acid has a molecular weight of 272.30 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-(pyridin-3-ylmethylamino)propanoic acid is sourced from PubChem (CID 90702061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).