CAS 37535-49-2|CAS 37535-50-5|3-(Pyridin-4-yl)-D-alanine|4-[(2R)-2-Amino-2-carboxyethyl]pyridine|(2R)-2-Amino-3-(pyridin-4-yl)propionic acid|(2R)-2-Amino-3-(pyridin-4-yl)propanoic acid|(2S)-2-amino-...

General Information

Structure

Molecular Formula

C₈H₁₀N₂O₂

Molecular Mass

166.1772

Exact Mass

166.07422757

Charge

InChI

InChI=1S/C8H10N2O2/c9-7(8(11)12)5-6-1-3-10-4-2-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m0/s1

InChIKey

FQFVANSXYKWQOT-ZETCQYMHSA-N

Canonic Smiles

N[C@H](C(=O)O)Cc1ccncc1

Isomeric Smiles

N[C@@H](Cc1ccncc1)C(=O)O

Calculated Properties

JChem

Acid pKa

1.7902678

H Acceptors

H Donor

LogD (pH = 5.5)

-2.5063603

LogD (pH = 7.4)

-2.4078307

Log P

-2.407686

Molar Refractivity

42.9594

Polarizability

17.00605

Polar Surface Area

76.21

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

4-[(2R)-2-Amino-2-carboxyethyl]pyridine3-(Pyridin-4-yl)-D-alanine(2R)-2-Amino-3-(pyridin-4-yl)propionic acid(2R)-2-Amino-3-(pyridin-4-yl)propanoic acid3-(4-吡啶基)-L-丙氨酸(S)-2-Amino-3-(4-pyridyl)propionic acid4′-氮杂-L-苯丙氨酸4′-Aza-L-phenylalanine3-(4-Pyridyl)-L-alanine(S)-2-氨基-3-(4-吡啶基)丙酸(2S)-2-amino-3-(pyridin-4-yl)propanoic acid

IUPAC name

(2S)-2-amino-3-(pyridin-4-yl)propanoic acid

IUPAC Traditional name

(2S)-2-amino-3-(pyridin-4-yl)propanoic acid

Names and Identifiers

Registration numbers

Beilstein Number

4351585

CAS Number

37535-49-237535-50-5

MDL Number

MFCD01860883MFCD01860874