3-((tert-Butoxycarbonyl)amino)-3-methylbutanoic acid

HCID 10376046CAS 129765-95-3

기본 정보

표준 SMILES: CC(C)(CC(=O)O)NC(=O)OC(C)(C)C
InChIKey: LHJVMOIOTPJSLS-UHFFFAOYSA-N
분자식: C10H19NO4
평균 분자량: 217.26 g/mol
단동위원소 질량: 217.13140809

이름 및 식별자

우선 이름: 3-((tert-Butoxycarbonyl)amino)-3-methylbutanoic acid
IUPAC: 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
영어명: 3-TERT-BUTOXYCARBONYLAMINO-3-METHYL-BUTYRIC ACID
분자식: C10H19NO4
분자량: 217.26

이름 및 동의어

129765-95-33-((tert-Butoxycarbonyl)amino)-3-methylbutanoic acidDTXSID804389233-[(tert-butoxycarbonyl)amino]-3-methylbutanoic acidRefChem:273056DTXCID40389745817-316-73-(TERT-BUTOXYCARBONYLAMINO)-3-METHYLBUTANOIC ACIDN-Boc-3-amino-3-methylbutanoic Acid3-TERT-BUTOXYCARBONYLAMINO-3-METHYL-BUTYRIC ACIDBoc-3-Amino-3-methyl-butyric acidMFCD09031500

이름 더 보기

2-amino-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

Butanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-3-methyl-3-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoic acid3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic Acid3-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-methylbutanoic acidBoc-|A-HoAib-OH3-(TERT-BUTOXYCARBONYL)-3-METHYLBUTANOIC ACIDSCHEMBL1401158CS-D1552

데이터베이스 식별자

CAS: 129765-95-3
PubChem CID: 10376046
DTXSID: DTXSID80438923
EC Number: 817-316-7
Nikkaji: J3.161.221G

물성

구조 계산 물성

XLogP: 1
극성 표면적: 75.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 15
형식 전하: 0
복잡도: 253

물리화학적 성질

녹는점: 98 °C · 98 °C
끓는 점: 346.5 · 346.5±25.0 °C(Predicted)
밀도: 1.082 · 1.082±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 4.45 · 4.45±0.10(Predicted)
InChI: InChI=1S/C10H19NO4/c1-9(2,3)15-8(14)11-10(4,5)6-7(12)13/h6H2,1-5H3,(H,11,14)(H,12,13)
InChIKey: LHJVMOIOTPJSLS-UHFFFAOYSA-N
SMILES: C(O)(=O)CC(NC(OC(C)(C)C)=O)(C)C

화학적 성질

White powder

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

HS 번호: 29225090

화학 및 산업

응용 분야 · 1건

용도3-((tert-Butoxycarbonyl)amino)-3-methylbutanoic Acid is an intermediate used in the synthesis of (2E)-5-(tert-Butyloxycarbonylamino)-5-methylhex-2-enoic Acid (B809765), which is used in the preparation of C-terminal sulfonamide analogs of NN703 as growth hormone secretagogues.