CAS 361442-00-4 (2S)-((tert-Butoxycarbonyl)amino)(3-hydroxytricyclo(3.3.1.1 3,7)dec-1-yl)acetic acid (HCID 11723843)

기본 정보

CAS: 361442-00-4
표준 SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)O)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: UKCKDSNFBFHSHC-ZEJPWUNMSA-N
분자식: C17H27NO5
평균 분자량: 325.4 g/mol
단동위원소 질량: 325.18892296

이름 및 식별자

우선 이름: (2S)-((tert-Butoxycarbonyl)amino)(3-hydroxytricyclo(3.3.1.1 3,7)dec-1-yl)acetic acid
IUPAC: (2S)-2-(3-hydroxy-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
영어명: Boc-3-Hydroxy-1-adamantyl-D-glycine
분자식: C17H27NO5
분자량: 325.4

이름 및 동의어

EC 700-361-0(2S)-((tert-Butoxycarbonyl)amino)(3-hydroxytricyclo(3.3.1.1 3,7)dec-1-yl)acetic acid(2S)-[(tert-butoxycarbonyl)amino](3-hydroxytricyclo[3.3.1.1 3,7]dec-1-yl)acetic acid(alphaS)-alpha[[(1,1-dimethylethoxy)carbonyl]amino]-3-hydroxytricyclo[3.3.1.13,7]decane-1-acetic acid(alphaS)-alpha(((1,1-Dimethylethoxy)carbonyl)amino)-3-hydroxytricyclo(3.3.1.13,7)decane-1-acetic acidRefChem:397704700-361-0361442-00-4(2S)-2-((tert-Butoxycarbonyl)amino)-2-(3-hydroxyadamantan-1-yl)acetic acidBOC-3-Hydroxy-1-adamantyl-D-GlycineMFCD16660445(2S)-[(tert-Butoxycarbonyl)amino](3-hydroxytricyclo[3.3.1.13,7]decan-1-yl)ethanoic acid

이름 더 보기

Saxagliptin Intermediate 3Boc-(R)-2-(3-Hydroxy-1-adamantyl)glycineEOS-60797Saxaint-GSaxaint-ISaxagliptin IISaxagliptin INT 3R-isomer of SXG acidSaxagliptin impurity FBoc-3-Hydroxy-1-adamantyl

(R)-N-Boc-3-hydroxyadamantylglycine1334321-39-9C17H27NO5(S)-2-(Boc-amino)-2-(3-hydroxy-1-adamantanyl)acetic Acid(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(3-hydroxyadamantan-1-yl)acetic acid(alphaS)-alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-3-hydroxytricyclo[3.3.1.13,7]decane-1-acetic acid(S)-N-Boc-3-hydroxyadamantylglycine(2S)-[(tert-Butoxycarbonyl)amino]-2-(3-hydroxytricyclo[3.3.1.1(3,7)]dec-1-yl)acetic Acid

물성

구조 계산 물성

XLogP: 2
극성 표면적: 95.9 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 5
회전 가능 결합 수: 5
무거운 원자 수: 23
형식 전하: 0
복잡도: 510

물리화학적 성질

녹는점: 230 oC · >230oC (dec.)
끓는 점: 497.3 · 497.3±20.0 °C(Predicted)
밀도: 1.296 · 1.296
저장 조건: 2 · 2-8°C
용해도: Chloroform (Slightly, Heated), DMSO (Slightly), Methanol (Slightly)
산도 계수 (pKa): 3.93 · 3.93±0.10(Predicted)
물리적 상태: 고체
색상: 하얀색
InChI: InChI=1/C17H27NO5/c1-15(2,3)23-14(21)18-12(13(19)20)16-5-10-4-11(6-16)8-17(22,7-10)9-16/h10-12,22H,4-9H2,1-3H3,(H,18,21)(H,19,20)/t10,11,12-,16,17/s3
InChIKey: UKCKDSNFBFHSHC-ZSJNFVKUNA-N
SMILES: CC(OC(N[C@@H](C12CC3CC(C1)(CC(C3)C2)O)C(=O)O)=O)(C)C |&1:5,r|
LogP: 0.55 · 0.55