N-Boc- 돌라 플라린

(2R,3R)-3-((2S)-1-(tert-Butoxycarbonyl)pyrrolidin-2-yl)-3-methoxy-2-methylpropanoic acid

HCID 11033491CAS 120205-50-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIKey: LNEHHTWYEBGHBY-OUAUKWLOSA-N
분자식: C14H25NO5
평균 분자량: 287.35 g/mol
단동위원소 질량: 287.1732729

이름 및 식별자

우선 이름: (2R,3R)-3-((2S)-1-(tert-Butoxycarbonyl)pyrrolidin-2-yl)-3-methoxy-2-methylpropanoic acid
IUPAC: (2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
현지명: N-Boc- 돌라 플라린
영어명: N-Boc-(2R,3R,4S)-dolaproine
분자식: C14H25NO5
분자량: 287.35

이름 및 동의어

120205-50-7DTXSID60452743(2R,3R)-3-[(2S)-1-(tert-butoxycarbonyl)pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid(2R,3R)-3-((2S)-1-(tert-Butoxycarbonyl)pyrrolidin-2-yl)-3-methoxy-2-methylpropanoic acidRefChem:1049875DTXCID50403562N-Boc-dolaproine(2R,3R)-3-((S)-1-(tert-butoxycarbonyl)pyrrolidin-2-yl)-3-methoxy-2-methylpropanoic acidBOC-DAPMFCD18157735(2R,3R)-BOC-dolaproine((2R,3R)-3-((S)-1-(tertbutoxycarbonyl)pyrrolidin-2-yl)-3-methoxy-2-methylpropanoic acid

이름 더 보기

N-Boc- 돌라 플라린DolprolineEOS-60617N-Boc-dolaprolineN-Boc-dolaproline acidDolproline intermediate2Dolastatin 10 intermediate DapN-Boc-Dolaproline (K salt) (N-Boc-DAP-K salt) (free acid)

(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid(2R,3R)-3-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid(2R,3R)-3-((S)-1-(tertbutoxycarbonyl)pyrrolidin-2-yl)-3-methoxy-2-methylpropanoic acidSCHEMBL903564LNEHHTWYEBGHBY-OUAUKWLOSA-NN-Boc-(2R,3R,4S)-dolaproineCS-B0750AKOS016012593

데이터베이스 식별자

CAS: 120205-50-7
PubChem CID: 11033491
DTXSID: DTXSID60452743
EC Number: 808-466-4
Nikkaji: J628.822G

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 76.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 6
무거운 원자 수: 20
형식 전하: 0
복잡도: 363

물리화학적 성질

녹는점: 138 · 138-142 °C
끓는 점: 397.8 · 397.8±17.0 °C(Predicted)
밀도: 1.133 · 1.133±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
물리적 상태: Oil
산도 계수 (pKa): 4.27 · 4.27±0.11(Predicted)
색상: Colorless to light yellow
InChI: InChI=1/C14H25NO5/c1-9(12(16)17)11(19-5)10-7-6-8-15(10)13(18)20-14(2,3)4/h9-11H,6-8H2,1-5H3,(H,16,17)/t9-,10+,11-/s3
InChIKey: LNEHHTWYEBGHBY-IPRVUQMJNA-N
SMILES: C1N(C(=O)OC(C)(C)C)[C@H]([C@H](OC)[C@@H](C)C(=O)O)CC1 |&1:9,10,13,r|

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)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.