Methyl 2-((tert-butoxycarbonyl)amino)-3-(4-hydroxyphenyl)propanoate

HCID 4459028CAS 188576-13-8

기본 정보

표준 SMILES: COC(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
InChIKey: NQIFXJSLCUJHBB-UHFFFAOYSA-N
분자식: C15H21NO5
평균 분자량: 295.33 g/mol
단동위원소 질량: 295.14197277

이름 및 식별자

우선 이름: Methyl 2-((tert-butoxycarbonyl)amino)-3-(4-hydroxyphenyl)propanoate
IUPAC: methyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
영어명: methyl(tert-butoxycarbonyl)-L-tyrosinate
분자식: C15H21NO5
분자량: 295.33

이름 및 동의어

Methyl 2-((tert-butoxycarbonyl)amino)-3-(4-hydroxyphenyl)propanoateMETHYL 2-[(TERT-BUTOXYCARBONYL)AMINO]-3-(4-HYDROXYPHENYL)PROPANOATERefChem:813114819-333-5methyl 2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoate188576-13-8methyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoateSCHEMBL539575SCHEMBL30374091Boc-D-Tyr-OMe;(R)-Methyl 2-((tert-butoxycarbonyl)amino)-3-(4-hydroxyphenyl)propanoateNQIFXJSLCUJHBB-UHFFFAOYSA-NDTXSID201347386

이름 더 보기

EOS-61364methyl(tert-butoxycarbonyl)-L-tyrosinateTyrosine, N-[(1,1-dimethylethoxy)carbonyl]-, methyl ester

MFCD13195907Methyl (tert-butoxycarbonyl)tyrosinateAKOS005216873AKOS032947436SB44185PD195996SY523448EN300-53583

데이터베이스 식별자

CAS: 188576-13-8
PubChem CID: 4459028
DTXSID: DTXSID201347386
EC Number: 819-333-5
Nikkaji: J1.868.983I

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 84.9 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 7
무거운 원자 수: 21
형식 전하: 0
복잡도: 356

물리화학적 성질

끓는 점: 452.7 · 452.7±40.0 °C(Predicted)
밀도: 1.169 · 1.169±0.06 g/cm3(Predicted)
산도 계수 (pKa): 9.75 · 9.75±0.15(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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.