CAS 114873-01-7|CAS 114873-11-9|(S)-N-(tert-butoxycarbonyl)-3-fluorophenylalanine|(2R)-2-[(tert-Butoxycarbonyl)amino]-3-(3-fluorophenyl)propanoic acid|(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-fluo...

General Information

Structure

Molecular Formula

C₁₄H₁₈FNO₄

Molecular Mass

283.2954232

Exact Mass

283.12198628

Charge

InChI

InChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1

InChIKey

FPCCREICRYPTTL-NSHDSACASA-N

Canonic Smiles

O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1cccc(c1)F

Isomeric Smiles

c1c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)F

Calculated Properties

JChem

Acid pKa

3.8336127

H Acceptors

H Donor

LogD (pH = 5.5)

1.0426761

LogD (pH = 7.4)

-0.5342092

Log P

2.7124143

Molar Refractivity

70.2057

Polarizability

27.239302

Polar Surface Area

75.63

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

(2R)-2-[(tert-Butoxycarbonyl)amino]-3-(3-fluorophenyl)propanoic acid(S)-N-(tert-butoxycarbonyl)-3-fluorophenylalanine3-Fluoro-D-phenylalanine, N-BOC protectedBoc-3-fluoro-L-phenylalanineBoc-L-3-氟苯丙氨酸Boc-Phe(3-F)-OHN-Boc-3-fluoro-L-phenylalanineBoc-3-fluoro-L-phenylalanineBoc-Phe(3-F)-OHN-Boc-3-氟-L-苯基丙氨酸

IUPAC name

(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-fluorophenyl)propanoic acid

IUPAC Traditional name

(2S)-2-[(tert-butoxycarbonyl)amino]-3-(3-fluorophenyl)propanoic acid

Names and Identifiers

Registration numbers

PubChem CID

2734492

PubChem SID

16100227124848991

MDL Number

MFCD00672522MFCD00672523