CAS 154-08-5|CAS 2566-90-7|2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid|5-Fluoro-DL-tryptophan|2-Amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid|5-fluorotryptophan|5-Fluoro-DL-tryptophan|tryptoph...

General Information

Structure

Molecular Formula

C₁₁H₁₁FN₂O₂

Molecular Mass

222.2156432

Exact Mass

222.08045582

Charge

InChI

InChI=1S/C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)

InChIKey

INPQIVHQSQUEAJ-UHFFFAOYSA-N

Canonic Smiles

NC(C(=O)O)Cc1c[nH]c2c1cc(F)cc2

Isomeric Smiles

[nH]1c2c(cc(cc2)F)c(c1)CC(C(=O)O)N

Calculated Properties

JChem

Acid pKa

2.1247466

H Acceptors

H Donor

LogD (pH = 5.5)

-0.94331914

LogD (pH = 7.4)

-0.94716156

Log P

-0.9433259

Molar Refractivity

56.4192

Polarizability

22.75195

Polar Surface Area

79.11

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid

Synonyms

5-Fluoro-DL-tryptophan2-Amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid5-Fluoro-DL-tryptophanDL-5-FLUOROTRYPTOPHAN全顺-4,7,10,13,16,19-二十二碳六烯酸甲酯DL-5-FluorotryptophanDHA 甲酯顺-4,7,10,13,16,19-二十二碳六烯酸甲酯NSC 93635-Fluoro D,L-TryptophanFame 22:6n-3U - all-cis-4,7,10,13,16,19-Docosahexaenoic acid methyl ester

IUPAC Traditional name

5-fluorotryptophan tryptophan, 5-fluoro-, DL-

Names and Identifiers

Registration numbers

CAS Number

154-08-52566-90-7

MDL Number

MFCD00005649

PubChem SID

2489473616208394724871159

Beilstein Number

22753