CAS 128018-44-0 (2S,3S)-1,2-Epoxy-3-(Cbz-amino)-4-phenylbutane (HCID 9861019)

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Basic information

CAS: 128018-44-0
Standard SMILES: O=C(N[C@@H](Cc1ccccc1)[C@H]1CO1)OCc1ccccc1
InChIKey: DURMMNMFHRIMJD-DLBZAZTESA-N
Molecular formula: C18H19NO3
Average molar mass: 297.3 g/mol
Monoisotopic mass: 297.13649347

Names & identifiers

Preferred name: (2S,3S)-1,2-Epoxy-3-(Cbz-amino)-4-phenylbutane
IUPAC: benzyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
English name: (2S,3S)-1,2-Epoxy-3-(Cbz-amino)-4-phenylbutane
Molecular formula: C18H19NO3
Molecular weight: 297.35

Names & synonyms

128018-44-0(2S,3S)-1,2-Epoxy-3-(Cbz-amino)-4-phenylbutaneCHEMBL298965BENZYL N-[(1S)-1-[(2S)-OXIRAN-2-YL]-2-PHENYLETHYL]CARBAMATEPhenylmethyl N-[(1S)-1-[(2S)-2-oxiranyl]-2-phenylethyl]carbamateCarbamic acid, N-[(1S)-1-[(2S)-2-oxiranyl]-2-phenylethyl]-, phenylmethyl esterbenzyl ((S)-1-((S)-oxiran-2-yl)-2-phenylethyl)carbamate3(S)-(N-(benzyloxycarbonyl)amino]-1,2(S)-epoxy-4-phenylbutane3(S)-[N-(benzyloxycarbonyl)amino]-1,2(S)-epoxy-4-phenylbutaneDURMMNMFHRIMJD-DLBZAZTESA-NSCHEMBL2575768DTXSID301172108

Show more names

(1S,2S)-Cbz epoxide(2S,3S)-1,2-Epoxy-3-(benzyloxycarbonyl-amino)-4-phenylbutane[(1S)-1-(2S)-oxiranyl-2-phenylethyl]-carbaMic acid phenylMethyl ester

BDBM50284944N-Cbz-3-(S)-amino-1,2-(S)-epoxy-4-phenylbutane3(S)-(benzyloxyformamido)-1,2(S)-epoxy-4-phenylbutanebenzyl (1S)-1-[(2S)-oxiranyl]-2-phenylethylcarbamatebenzyl (S)-1-((S)-oxiran-2-yl)-2-phenylethyl-carbamateN-benzyloxycarbonyl-3(S)-amino-1,2(S)epoxy-4-phenylbutaneBenzyl {(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl}carbamateN-benzyloxycarbonyl 3 (S)-amino-1,2-(S)-epoxy-4-phenylbutane

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 50.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 7
Heavy atoms: 22
Formal charge: 0
Complexity: 348

Physicochemical properties

Melting point: 77 · 77-80 °C(Solv: hexane (110-54-3); ethyl acetate (141-78-6))
Boiling point: 481.8 · 481.8±38.0 °C(Predicted)
Density: 1.205 · 1.205±0.06 g/cm3(Predicted)
pka: 11.98 · 11.98±0.46(Predicted)
form: solid
InChI: 1S/C18H19NO3/c20-18(22-12-15-9-5-2-6-10-15)19-16(17-13-21-17)11-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2,(H,19,20)/t16-,17+/m0/s1
InChIKey: DURMMNMFHRIMJD-DLBZAZTESA-N
SMILES: O=C(OCC1=CC=CC=C1)N[C@@H](CC2=CC=CC=C2)[C@@H]3OC3
UNSPSC Code: 12352005 · 12352005
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 315 · H315-H317-H319-H410
Precautionary statements: 261 · P261-P264-P273-P280-P391
WGK Germany: 3 · WGK 3
Storage Class

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: WGK 3
Signal word: Warning
Symbol(GHS): GHS07,GHS09
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H317-H319-H410
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1Eye Irrit. 2Skin Irrit. 2Skin Sens. 1
Precautionary statements: P261-P264-P273-P280-P391