CAS 138774-94-4|CAS 112883-43-9|(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(naphthalen-2-yl)propanoic acid|(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(naphthalen-2-yl)propanoic acid|...

General Information

Structure

Molecular Formula

C₂₈H₂₃NO₄

Molecular Mass

437.48652

Exact Mass

437.16270822

Charge

InChI

InChI=1S/C28H23NO4/c30-27(31)26(16-18-13-14-19-7-1-2-8-20(19)15-18)29-28(32)33-17-25-23-11-5-3-9-21(23)22-10-4-6-12-24(22)25/h1-15,25-26H,16-17H2,(H,29,32)(H,30,31)/t26-/m0/s1

InChIKey

JYUTZJVERLGMQZ-SANMLTNESA-N

Canonic Smiles

O=C(N[C@H](C(=O)O)Cc1ccc2c(c1)cccc2)OCC1c2ccccc2c2c1cccc2

Isomeric Smiles

c1ccc2c(c1)cc(cc2)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2

Calculated Properties

JChem

Acid pKa

3.9663863

H Acceptors

H Donor

LogD (pH = 5.5)

4.1493406

LogD (pH = 7.4)

2.5130887

Log P

5.69112

Molar Refractivity

125.6463

Polarizability

51.152767

Polar Surface Area

75.63

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Names and Identifiers

IUPAC name

(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(naphthalen-2-yl)propanoic acid

IUPAC Traditional name

(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(naphthalen-2-yl)propanoic acid

Synonyms

3-Naphth-2-yl-D-alanine, N-FMOC protectedFmoc-beta-(2-naphthyl)-L-alanineFmoc-2-Nal-OHFmoc-3-(2-Naphthyl)-L-alanineFmoc-2-Nal-OHFmoc-3-(2-萘基)-L-丙氨酸N-Fmoc-3-(2-萘基)-L-丙氨酸Fmoc-3-(2-naphthyl)-L-alanineN-Fmoc-3-(2-naphthyl)-L-alanine

Names and Identifiers

Registration numbers

CAS Number

138774-94-4112883-43-9

MDL Number

MFCD00077044MFCD00144886

Beilstein Number

7668973

PubChem SID

24871409161001954

PubChem CID

2734452