CAS 78306-92-0|CAS 55516-54-6|NAPHTHALEN-2-YL-3-ALANINE|(2S)-2-amino-3-(naphthalen-1-yl)propanoic acid|(S)-α-Amino-1-naphthalenepropanoic acid|L-3-(1-NAPHTHYL)ALANINE|β-naphthylalanine|(S)-α...

General Information

Structure

Molecular Formula

C₁₃H₁₃NO₂

Molecular Mass

215.24782

Exact Mass

215.09462866

Charge

InChI

InChI=1S/C13H13NO2/c14-12(13(15)16)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1

InChIKey

OFYAYGJCPXRNBL-LBPRGKRZSA-N

Canonic Smiles

OC(=O)[C@H](Cc1cccc2c1cccc2)N

Isomeric Smiles

N[C@H](C(=O)O)Cc1cccc2c1cccc2

Calculated Properties

JChem

Acid pKa

2.6140146

H Acceptors

H Donor

LogD (pH = 5.5)

-0.19483837

LogD (pH = 7.4)

-0.19827187

Log P

-0.19462584

Molar Refractivity

61.5665

Polarizability

25.420156

Polar Surface Area

63.32

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-0.44

LOG S

-2.99

Solubility (Water)

2.21e-01 g/l

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

NAPHTHALEN-2-YL-3-ALANINE(S)-α-Amino-1-naphthalenepropanoic acidL-3-(1-NAPHTHYL)ALANINE(S)-α-Amino-1-naphthalenepropanoic acid3-(1-Naphthyl)-L-alanine(2R)-2-Amino-3-(naphth-1-yl)propionic acid3-(Naphth-1-yl)-D-alanine(2R)-2-Amino-3-(naphth-1-yl)propanoic acid1-[(2R)-2-Amino-2-carboxyethyl]naphthalene(S)-2-Amino-3-(naphthalen-1-yl)propanoic acid

IUPAC name

(2S)-2-amino-3-(naphthalen-1-yl)propanoic acid

IUPAC Traditional name

β-naphthylalanine

Names and Identifiers

Registration numbers

MDL Number

MFCD00038544MFCD00066086

CAS Number

78306-92-055516-54-6

PubChem SID

99443836160968448