CAS 177966-60-8|CAS 177966-61-9|3-Benzo[b]thiophen-3-yl-D-alanine, N-FMOC protected|(2S)-3-(1-benzothiophen-3-yl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid|(2S)-3-(1-benzothiophen-3-...

General Information

Structure

Molecular Formula

C₂₆H₂₁NO₄S

Molecular Mass

443.51424

Exact Mass

443.11912916

Charge

InChI

InChI=1S/C26H21NO4S/c28-25(29)23(13-16-15-32-24-12-6-5-7-17(16)24)27-26(30)31-14-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,15,22-23H,13-14H2,(H,27,30)(H,28,29)/t23-/m0/s1

InChIKey

BQIZNDWONIMCGM-QHCPKHFHSA-N

Canonic Smiles

O=C(N[C@H](C(=O)O)Cc1csc2c1cccc2)OCC1c2ccccc2c2c1cccc2

Isomeric Smiles

c1ccc2c(c1)c(cs2)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2

Calculated Properties

JChem

Acid pKa

4.38532

H Acceptors

H Donor

LogD (pH = 5.5)

4.432524

LogD (pH = 7.4)

2.6783926

Log P

5.577668

Molar Refractivity

122.5362

Polarizability

49.766045

Polar Surface Area

75.63

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Names and Identifiers

Synonyms

3-Benzo[b]thiophen-3-yl-D-alanine, N-FMOC protectedFmoc-beta-(3-benzothienyl)-L-alanineFmoc-3-(3-苯并噻吩基)-L-丙氨酸Fmoc-beta-(3-benzothienyl)-Ala-OH3-(3-苯并噻吩基)-N-Fmoc-L-丙氨酸Fmoc-β-(3-苯并噻吩)-Ala-OHFmoc-3-(3-benzothienyl)-L-alanineFmoc-β-(3-benzothienyl)-Ala-OH3-(3-Benzothienyl)-N-Fmoc-L-alanine

IUPAC Traditional name

(2S)-3-(1-benzothiophen-3-yl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

IUPAC name

(2S)-3-(1-benzothiophen-3-yl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

Names and Identifiers

Registration numbers

PubChem CID

2761478

PubChem SID

16100196024870966

MDL Number

MFCD00672562MFCD00672563