(2S,3S)-1,2-Epoxy-3-(Cbz-amino)-4-phenylbutane

HCID 9861019CAS 128018-44-0

기본 정보

표준 SMILES: O=C(N[C@@H](Cc1ccccc1)[C@H]1CO1)OCc1ccccc1
InChIKey: DURMMNMFHRIMJD-DLBZAZTESA-N
분자식: C18H19NO3
평균 분자량: 297.3 g/mol
단동위원소 질량: 297.13649347

이름 및 식별자

우선 이름: (2S,3S)-1,2-Epoxy-3-(Cbz-amino)-4-phenylbutane
IUPAC: benzyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
영어명: (2S,3S)-1,2-Epoxy-3-(Cbz-amino)-4-phenylbutane
분자식: C18H19NO3
분자량: 297.35

이름 및 동의어

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

이름 더 보기

(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

데이터베이스 식별자

CAS: 128018-44-0
PubChem CID: 9861019
DTXSID: DTXSID301172108
ChEMBL: CHEMBL298965
EC Number: 603-250-4
Nikkaji: J853.897B

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 50.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 7
무거운 원자 수: 22
형식 전하: 0
복잡도: 348

물리화학적 성질

녹는점: 77 · 77-80 °C(Solv: hexane (110-54-3); ethyl acetate (141-78-6))
끓는 점: 481.8 · 481.8±38.0 °C(Predicted)
밀도: 1.205 · 1.205±0.06 g/cm3(Predicted)
산도 계수 (pKa): 11.98 · 11.98±0.46(Predicted)
물리적 상태: 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

안전 및 규제

GHS 분류

GHS Classification · 4건

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.