(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-cyanophenyl)propanoic acid

HCID 2734498

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 131980-30-8
표준 SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1cccc(C#N)c1)C(=O)O
InChIKey: FDQDHMZKOPOWFE-LBPRGKRZSA-N
분자식: C15H18N2O4
평균 분자량: 290.31 g/mol
단동위원소 질량: 290.12665706

이름 및 식별자

우선 이름: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-cyanophenyl)propanoic acid
IUPAC: (2S)-3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
영어명: BOC-L-3-CYANOPHENYLALANINE
분자식: C15H18N2O4
분자량: 290.31

이름 및 동의어

(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-cyanophenyl)propanoic acid3-Cyano-N-((1,1-dimethylethoxy)carbonyl)-L-phenylalanine3-Cyano-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine(2S)-2-(((tert-butoxy)carbonyl)amino)-3-(3-cyanophenyl)propanoic acidRefChem:397978881-317-9131980-30-8Boc-Phe(3-CN)-OHBoc-3-cyano-L-phenylalanineBoc-L-3-Cyanophenylalanine(S)-2-((tert-Butoxycarbonyl)amino)-3-(3-cyanophenyl)propanoic acidMFCD00797560

이름 더 보기

BOC-PHE(M-CN)-OHBoc-L-3-CN-Phe-OHBoc-L-Phe(3-CN)-OHRARECHEM BK PT 0152BOC-L-3-CYANO-PHE-OHBOC-M-CYANO-L-PHE-OHBoc-Phe(3-CN)-OH, ≥98.0%

L-Phenylalanine, 3-cyano-N-[(1,1-dimethylethoxy)carbonyl]-(2S)-3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acidBoc-D-3-CyanophenylalanineBoc-L-3-Cyanophe(2S)-2-[(tert-butoxy)carbonylamino]-3-(3-cyanophenyl)propanoic acid(2S)-2-(tert-butoxycarbonylamino)-3-(3-cyanophenyl)propanoic acidSCHEMBL3748882Boc-3-cyano-(L)-phenylalanine

데이터베이스 식별자

CAS: 131980-30-8
PubChem CID: 2734498
DTXSID: DTXSID20370338
ChEMBL: CHEMBL5306980
EC Number: 881-317-9

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 99.4 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 6
무거운 원자 수: 21
형식 전하: 0
복잡도: 433

물리화학적 성질

녹는점: 124.1 °C · 124.1 °C
끓는 점: 432.4 °C · 432.4°C (rough estimate)
밀도: 1.1611 · 1.1611 (rough estimate)
굴절률: 1.628 · 1.6280 (estimate)
저장 조건: 2 · Sealed in dry,2-8°C
물리적 상태: 고체
산도 계수 (pKa): 3.75 · 3.75±0.10(Predicted)
주요 응용: 펩타이드 합성
InChI: 1S/C15H18N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)8-10-5-4-6-11(7-10)9-16/h4-7,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKey: FDQDHMZKOPOWFE-LBPRGKRZSA-N
SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1cccc(c1)C#N)C(O)=O

화학적 성질

off-white to light yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (50%)

안전 데이터

wgk: 3
HS 번호: 29223900
risk_code: 20/21/22
hazard_code: Xn
safety_code: 36/37
위험 등급: 6.1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

공급사100 곳

上海康恩博医药科技有限公司17510465506 · [email protected]

北京华美互利生物化工010-56205725 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

江苏吉泰肽业科技有限公司051580855088 18762539991 · [email protected]

成都伊诺达博医药科技有限公司028-85929779 18881048017

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