CAS 1104-36-5|DANSYL-L-PHENYLALANINE|(2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-phenylpropanoic acid|(2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-phenylpropanoic acid|Dansyl-L-ph...

General Information

Structure

Molecular Formula

C₂₁H₂₂N₂O₄S

Molecular Mass

398.47538

Exact Mass

398.13002819

Charge

InChI

InChI=1S/C21H22N2O4S/c1-23(2)19-12-6-11-17-16(19)10-7-13-20(17)28(26,27)22-18(21(24)25)14-15-8-4-3-5-9-15/h3-13,18,22H,14H2,1-2H3,(H,24,25)/t18-/m0/s1

InChIKey

GPIOGTIFRDHWSB-SFHVURJKSA-N

Canonic Smiles

OC(=O)[C@@H](NS(=O)(=O)c1cccc2c1cccc2N(C)C)Cc1ccccc1

Isomeric Smiles

OC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2c(cccc12)N(C)C

Calculated Properties

JChem

Acid pKa

3.4470248

H Acceptors

H Donor

LogD (pH = 5.5)

1.5647538

LogD (pH = 7.4)

0.2285311

Log P

2.2788696

Molar Refractivity

109.1889

Polarizability

43.555206

Polar Surface Area

86.71

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

DANSYL-L-PHENYLALANINEDansyl-L-phenylalanineDansyl-L-phenylalanineDansyl-(S)-phenylalanineN-[[5-(Dimethylamino)-1-naphthalenyl]sulfonyl]-L-phenylalanine1-Dimethylaminonaphthalene-5-sulfonyl-L-phenylalanineNα-Dansyl-L-phenylalanineN-DansylphenylalanineL-DansylphenylalanineDNS-phenylalanineN-[[5-(Dimethylamino)-1-naphthyl]sulfonyl]-3-phenylalanineN-Dansyl-L-phenylalanineDansylphenylalanine

IUPAC name

(2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-phenylpropanoic acid

IUPAC Traditional name

(2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-phenylpropanoic acid

Names and Identifiers

Registration numbers

CAS Number

1104-36-5

EC Number

214-165-3

PubChem SID

16208873324893532