CAS 269062-80-8|(2S)-5-{[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid|(2S)-5-{[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino...

General Information

Structure

Molecular Formula

C₃₀H₃₄N₂O₆

Molecular Mass

518.60076

Exact Mass

518.24168682

Charge

InChI

InChI=1S/C30H34N2O6/c1-18(27-25(33)15-30(2,3)16-26(27)34)31-14-8-13-24(28(35)36)32-29(37)38-17-23-21-11-6-4-9-19(21)20-10-5-7-12-22(20)23/h4-7,9-12,23-24,31H,8,13-17H2,1-3H3,(H,32,37)(H,35,36)/t24-/m0/s1

InChIKey

RSDSRRQRYNCVMT-DEOSSOPVSA-N

Canonic Smiles

O=C(N[C@H](C(=O)O)CCCNC(=C1C(=O)CC(CC1=O)(C)C)C)OCC1c2ccccc2c2c1cccc2

Isomeric Smiles

C1C(CC(=O)C(=C(NCCC[C@@H](C(=O)O)NC(=O)OCC2c3c(c4c2cccc4)cccc3)C)C1=O)(C)C

Calculated Properties

JChem

Acid pKa

3.641267

H Acceptors

H Donor

LogD (pH = 5.5)

2.3724914

LogD (pH = 7.4)

0.9016338

Log P

4.230918

Molar Refractivity

143.9406

Polarizability

56.4074

Polar Surface Area

121.8

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

(2S)-5-{[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid

IUPAC Traditional name

(2S)-5-{[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid

Synonyms

Fmoc-(Nd-1-(4,4-dimethyl-2,6-dioxo-cyclohex-1-ylidene)ethyl)-L-ornithineNα-Fmoc-Nδ-Dde-L-鸟氨酸Nα-芴甲氧羰基-Nδ-[1-(4,4-二甲基-2,6-二氧代环己-1-亚基)乙基-L-鸟氨酸Fmoc-Orn(Dde)-OHNα-Fmoc-Nδ-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl-L-ornithineNα-Fmoc-Nδ-Dde-L-ornithine

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers

Properties