N-((Benzyloxy)carbonyl)-2-methylalanine

HCID 294936CAS 15030-72-5

기본 정보

표준 SMILES: CC(C)(NC(=O)OCc1ccccc1)C(=O)O
InChIKey: QKVCSJBBYNYZNM-UHFFFAOYSA-N
분자식: C12H15NO4
평균 분자량: 237.25 g/mol
단동위원소 질량: 237.10010796

이름 및 식별자

우선 이름: N-((Benzyloxy)carbonyl)-2-methylalanine
IUPAC: 2-methyl-2-(phenylmethoxycarbonylamino)propanoic acid
영어명: Z-Aib-OH
분자식: C12H15NO4
분자량: 237.25

이름 및 동의어

15030-72-5DTXSID30304068N-[(Benzyloxy)carbonyl]-2-methylalanineN-((Benzyloxy)carbonyl)-2-methylalanineRefChem:1090720DTXCID50255200Z-Aib-OHN-Cbz-2-methylalanine2-(((Benzyloxy)carbonyl)amino)-2-methylpropanoic acidN-Cbz-2-amino-2-methylpropanoic acid2-methyl-2-(phenylmethoxycarbonylamino)propanoic acidAlanine, 2-methyl-N-[(phenylmethoxy)carbonyl]-

이름 더 보기

Z-Aib2-[(Benzyloxycarbonyl)amino]-2-methylpropanoic acidCbz-AibCbz-Aib-OHNSC 164086Z-AIB-OH,98%Cbz-L-Aib-OHN-CBZ-AIB-OHZ-a-Me-Ala-OH

MFCD00004190N-Carbobenzyloxy-2-methylalanineN-(Benzyloxycarbonyl)-2-methylalanine2-{[(Benzyloxy)carbonyl]amino}-2-methylpropanoic acidN-benzyloxycarbonyl-2-methylalanine2-(benzyloxycarbonylamino)-2-methyl-propanoic acid2-(Carbobenzoxyamino)isobutyric AcidZ-alpha-Me-Ala-OH

데이터베이스 식별자

CAS: 15030-72-5
PubChem CID: 294936
DTXSID: DTXSID30304068
EC Number: 806-320-4
Nikkaji: J236.491C

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 75.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 17
형식 전하: 0
복잡도: 282

물리화학적 성질

녹는점: 65 · 65-69 °C(lit.)
끓는 점: 379.78 °C · 379.78°C (rough estimate)
밀도: 1.215 · 1.215
굴절률: 1.52 · 1.5200 (estimate)
저장 조건: 2 · Sealed in dry,2-8°C
용해도: 메탄올에 용해됨
물리적 상태: 가루
산도 계수 (pKa): 4.09 · 4.09±0.10(Predicted)
색상: 하얀색
BRN: 2218009 · 2218009
주요 응용: 펩타이드 합성
InChI: InChI=1S/C12H15NO4/c1-12(2,10(14)15)13-11(16)17-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,13,16)(H,14,15)
InChIKey: QKVCSJBBYNYZNM-UHFFFAOYSA-N
SMILES: C(O)(=O)[C@](C)(C)NC(OCC1=CC=CC=C1)=O

화학적 성질

white powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.