Z-Glu-OtBu

HCID 6994036

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Basic information

CAS: 5891-45-2
Standard SMILES: CC(C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1
InChIKey: VJECGKAFPHEJQS-ZDUSSCGKSA-N
Molecular formula: C17H23NO6
Average molar mass: 337.4 g/mol

Names & identifiers

Preferred name: Z-Glu-OtBu
IUPAC: (4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
English name: Z-Glu-OtBu
Molecular formula: C17H23NO6
Molecular weight: 337.37

Names & synonyms

z-glu-otbuRefChem:904788858-743-95891-45-2(S)-4-(((Benzyloxy)carbonyl)amino)-5-(tert-butoxy)-5-oxopentanoic acidMFCD000770161-tert-Butyl N-Cbz-L-glutamateCS-W008549Cbz-L-glutamic acid 1-tert-butyl ester(4S)-4-(benzyloxycarbonylamino)-5-tert-butoxy-5-oxo-pentanoic acidB4912(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

Show more names

Z-L-Glu-OtBu(4S)-4-{[(benzyloxy)carbonyl]amino}-5-(tert-butoxy)-5-oxopentanoic acidC17H23NO6Cbz-L-Glu-OtBuCbz-L-Glu-ObBuZ-GLUTAMIC ACID-OTBUZ-GLU-OTBU USP/EP/BPZ-GLUTAMIC ACID TERT-BUTYL ESTER

Z-L-glutamic acid alpha-tert-butyl ester(4S)-4-{[(benzyloxy)carbonyl]amino}-5-tert-butoxy-5-oxopentanoic acidN-(Benzyloxycarbonyl)-L-glutamic Acid ?-tert-Butyl EsterCbz-Glu-OtBuA-tert.butyl esterLinaclotide Impurity 27SCHEMBL45541VJECGKAFPHEJQS-ZDUSSCGKSA-N

Database identifiers

CAS: 5891-45-2
PubChem CID: 6994036
EC Number: 858-743-9
Nikkaji: J1.504.590F

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 102 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 10
Heavy atoms: 24
Formal charge: 0
Complexity: 437

Physicochemical properties

Melting point: 81 to · 81.0 to 85.0 °C
Boiling point: 522.6 · 522.6±50.0 °C(Predicted)
Density: 1 · 1+-.0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
pka: 4.48 · 4.48±0.10(Predicted)
form: Solid
color: White to Almost white
optical activity: Consistent with structure
InChI: InChI=1S/C17H23NO6/c1-17(2,3)24-15(21)13(9-10-14(19)20)18-16(22)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,20)/t13-/m0/s1
InChIKey: VJECGKAFPHEJQS-ZDUSSCGKSA-N
SMILES: C(OC(C)(C)C)(=O)[C@H](CCC(O)=O)NC(OCC1=CC=CC=C1)=O
CAS DataBase Reference: 5891 · 5891-45-2(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
HS Code: 2924.29 · 2924.29.9500