CAS 270063-40-6|Fmoc-(S)-3-amino-4-(2-naphthyl)-butyric acid|Fmoc-4-(2-萘基)-L-β-高丙氨酸|Fmoc-β-2-Homonal-OH|(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(naphthalen-2-yl)butanoic acid|Fmoc...

General Information

Structure

Molecular Formula

C₂₉H₂₅NO₄

Molecular Mass

451.5131

Exact Mass

451.17835829

Charge

InChI

InChI=1S/C29H25NO4/c31-28(32)17-22(16-19-13-14-20-7-1-2-8-21(20)15-19)30-29(33)34-18-27-25-11-5-3-9-23(25)24-10-4-6-12-26(24)27/h1-15,22,27H,16-18H2,(H,30,33)(H,31,32)/t22-/m0/s1

InChIKey

LQGDRWACMZMSCD-QFIPXVFZSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

4.4356594

H Acceptors

H Donor

LogD (pH = 5.5)

4.677167

LogD (pH = 7.4)

2.915684

Log P

5.7759438

Molar Refractivity

130.2706

Polarizability

52.999268

Polar Surface Area

75.63

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

Fmoc-(S)-3-amino-4-(2-naphthyl)-butyric acidFmoc-β-2-Homonal-OH(S)-3-(Fmoc-amino)-4-(2-naphthyl)butyric acidFmoc-(S)-3-氨基-4-(2-萘基)丁酸Fmoc-4-(2-萘基)-L-β-高丙氨酸Fmoc-4-(2-naphthyl)-L-β-homoalanine

IUPAC name

(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(naphthalen-2-yl)butanoic acid

IUPAC Traditional name

(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(naphthalen-2-yl)butanoic acid

Names and Identifiers

Registration numbers

PubChem SID

16100273724886458

PubChem CID

2761624

MDL Number

MFCD01861036