(3S)-3-amino-3-(4-pyridin-4-ylphenyl)propanoic acid

C14H14N2O2 — CID 124679314

IUPAC(3S)-3-amino-3-(4-pyridin-4-ylphenyl)propanoic acid
SMILESN[C@@H](CC(=O)O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C14H14N2O2/c15-13(9-14(17)18)12-3-1-10(2-4-12)11-5-7-16-8-6-11/h1-8,13H,9,15H2,(H,17,18)/t13-/m0/s1
InChIKeyJMFLDVFWDYGUIQ-ZDUSSCGKSA-N
MW242.28 g/mol
LogP2.22
Rot. Bonds4

About (3S)-3-amino-3-(4-pyridin-4-ylphenyl)propanoic acid

(3S)-3-amino-3-(4-pyridin-4-ylphenyl)propanoic acid (PubChem CID 124679314) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is (3S)-3-amino-3-(4-pyridin-4-ylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(4-pyridin-4-ylphenyl)propanoic acid
PubChem CID124679314
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name(3S)-3-amino-3-(4-pyridin-4-ylphenyl)propanoic acid
SMILESN[C@@H](CC(=O)O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C14H14N2O2/c15-13(9-14(17)18)12-3-1-10(2-4-12)11-5-7-16-8-6-11/h1-8,13H,9,15H2,(H,17,18)/t13-/m0/s1
InChIKeyJMFLDVFWDYGUIQ-ZDUSSCGKSA-N
XLogP2.22
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 82366864
(3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid
CID 79016031
3-amino-3-(4-chlorophenyl)propanoic acid;azane
CID 175752194
3-amino-3-(4-carbamoylphenyl)propanoic acid
CID 84675902
(4R)-4-amino-4-pyridin-4-ylbutanoic acid;dihydrochloride
CID 171338117
(3R)-3-amino-3-(4-ethynylphenyl)propanoic acid
CID 130649831
(3R)-3-amino-3-[4-(methylamino)phenyl]propanoic acid
CID 130649436
3-methyl-4-(4-pyridin-4-ylphenyl)butanoic acid
CID 82543408
3-amino-3-(6-phenyl-3-pyridinyl)propanoic acid
CID 156612944
(3S)-3-amino-3-pyrimidin-5-ylpropanoic acid;hydrochloride
CID 155289986
(3S)-3-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24832880
(3R)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 940967

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4-pyridin-4-ylphenyl)propanoic acid?
The IUPAC name of (3S)-3-amino-3-(4-pyridin-4-ylphenyl)propanoic acid (CID 124679314) is (3S)-3-amino-3-(4-pyridin-4-ylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(4-pyridin-4-ylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-amino-3-(4-pyridin-4-ylphenyl)propanoic acid is N[C@@H](CC(=O)O)c1ccc(-c2ccncc2)cc1.
What is the InChIKey of (3S)-3-amino-3-(4-pyridin-4-ylphenyl)propanoic acid?
The InChIKey is JMFLDVFWDYGUIQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H14N2O2/c15-13(9-14(17)18)12-3-1-10(2-4-12)11-5-7-16-8-6-11/h1-8,13H,9,15H2,(H,17,18)/t13-/m0/s1.
What are the key properties of (3S)-3-amino-3-(4-pyridin-4-ylphenyl)propanoic acid?
(3S)-3-amino-3-(4-pyridin-4-ylphenyl)propanoic acid has a molecular weight of 242.28 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(4-pyridin-4-ylphenyl)propanoic acid is sourced from PubChem (CID 124679314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).