CAS 268731-06-2|CAS 204715-91-3|(2S)-3-(4-{[(tert-Butoxycarbonyl)amino]methyl}phenyl)-2-{[(9H-fluoren-9-yl)methoxycarbonyl]amino}propanoic acid|(2R)-3-(4-{[(tert-butoxycarbonyl)amino]methyl}phenyl)-...

General Information

Structure

Molecular Formula

C₃₀H₃₂N₂O₆

Molecular Mass

516.58488

Exact Mass

516.22603675

Charge

InChI

InChI=1S/C30H32N2O6/c1-30(2,3)38-28(35)31-17-20-14-12-19(13-15-20)16-26(27(33)34)32-29(36)37-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-15,25-26H,16-18H2,1-3H3,(H,31,35)(H,32,36)(H,33,34)/t26-/m1/s1

InChIKey

QSPDPKLGXGMDAY-AREMUKBSSA-N

Canonic Smiles

O=C(N[C@@H](C(=O)O)Cc1ccc(cc1)CNC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2

Isomeric Smiles

c1(ccc(cc1)C[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)CNC(=O)OC(C)(C)C

Calculated Properties

JChem

Acid pKa

3.8194387

H Acceptors

H Donor

LogD (pH = 5.5)

3.636086

LogD (pH = 7.4)

2.0661616

Log P

5.3195095

Molar Refractivity

142.5425

Polarizability

56.53458

Polar Surface Area

113.96

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

(2S)-3-(4-{[(tert-Butoxycarbonyl)amino]methyl}phenyl)-2-{[(9H-fluoren-9-yl)methoxycarbonyl]amino}propanoic acidFmoc-4-(Boc-aminomethyl)-D-phenylalanine4-{[(tert-Butoxycarbonyl)amino]methyl}-L-phenylalanine, N-FMOC protected(2R)-3-[4-({[(tert-butoxy)carbonyl]amino}methyl)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

IUPAC Traditional name

(2R)-3-(4-{[(tert-butoxycarbonyl)amino]methyl}phenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

IUPAC name

(2R)-3-[4-({[(tert-butoxy)carbonyl]amino}methyl)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

Names and Identifiers

Registration numbers

CAS Number

268731-06-2204715-91-3

MDL Number

MFCD02094578MFCD01317015

PubChem CID

7130631