(S)-3-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-4-(tert-butoxy)-4-oxobutanoic acid

HCID 7017910CAS 129460-09-9

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIKey: VZXQYACYLGRQJU-IBGZPJMESA-N
Summenformel: C23H25NO6
Durchschnittliche Molmasse: 411,4 g/mol
Monoisotopische Masse: 411,16818752

Namen und Bezeichner

Bevorzugter Name: (S)-3-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-4-(tert-butoxy)-4-oxobutanoic acid
IUPAC: (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
Englischer Name: L-Fmoc-Aspartic acid alpha-tert-butyl ester
Summenformel: C23H25NO6
Molmasse: 411.45

Namen und Synonyme

(S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(tert-butoxy)-4-oxobutanoic acidRefChem:407963675-834-7fmoc-asp-otbu129460-09-9Fmoc-Asp(OH)-OtBuL-Fmoc-aspartic acid alpha-t-butyl esterMFCD00065631(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acidN-Fmoc-L-aspartic Acid 1-tert-Butyl Ester(3S)-4-tert-butoxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-butanoic acidAKOS032960715

Weitere Namen anzeigen

FMOC-ASP-OBUT4-I-PheFmoc-Asp-OBuN-Fmoc-L-aspartic AcFmoc-Asp(OtBu)-OH ,99%FMOC-ASPARTIC ACID-OTBU

HY-W010959AS-15816EN300-1556502Fmoc-L-Asp-OtBul-fmoc-aspartic acid alpha-tert-butyl esterL-Aspartic acid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 1-(1,1-dimethylethyl) esterFmoc Asp-OtBuN-Fmoc-L-aspartic Acid 1-(tert-Butyl) Ester

Datenbank-Bezeichner

CAS: 129460-09-9
PubChem CID: 7017910
DTXSID: DTXSID20426920
UNII: 729PC2PY9H
EC Number: 675-834-7
Nikkaji: J1.085.238B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,5
Polarare Oberfläche (TPSA): 102 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 9
Schwere Atome: 30
Formalladung: 0
Komplexität: 620

Physikochemische Eigenschaften

Schmelzpunkt: 90 · 90-98°C
Siedepunkt: 617.4 · 617.4±55.0 °C(Predicted)
Dichte: 1.251 · 1.251±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: 1 % · Soluble in water or 1% acetic acid
pka: 4.08 · 4.08±0.19(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Almost white
Major Application: peptide synthesis
InChI: 1S/C23H25NO6/c1-23(2,3)30-21(27)19(12-20(25)26)24-22(28)29-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,25,26)/t19-/m0/s1
InChIKey: VZXQYACYLGRQJU-IBGZPJMESA-N
SMILES: N([C@@H](CC(=O)O)C(=O)OC(C)(C)C)C(=O)OCC1c2c(cccc2)c3c1cccc3
CAS Datenbank: 129460 · 129460-09-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: WGK 2 water endangering
hs_code: 29224999
safety_code: 24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

VerwendenFmoc-Asp-OtBu, is an amino acid building block used in peptide synthesis. With a growing peptide drug market the fast, reliable synthesis of peptides is of great importance.