2-(((Tert-butoxy)carbonyl)amino)-4,4-dimethylpentanoic acid

HCID 4712496

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 507264-54-2
표준 SMILES: CC(C)(C)CC(NC(=O)OC(C)(C)C)C(=O)O
InChIKey: PUQVQDMFCAGQQB-UHFFFAOYSA-N
분자식: C12H23NO4
평균 분자량: 245.32 g/mol
단동위원소 질량: 245.16270822

이름 및 식별자

우선 이름: 2-(((Tert-butoxy)carbonyl)amino)-4,4-dimethylpentanoic acid
IUPAC: 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
영어명: 2-(tert-butoxycarbonylaMino)-4,4-diMethylpentanoic acid
분자식: C12H23NO4
분자량: 245.32

이름 및 동의어

2-{[(tert-butoxy)carbonyl]amino}-4,4-dimethylpentanoic acid2-(((Tert-butoxy)carbonyl)amino)-4,4-dimethylpentanoic acidRefChem:447148890-988-7507264-54-2N-BOC-3-T-BUTYL-DL-ALANINE2-tert-butoxycarbonylamino-4,4-dimethyl-pentanoic acidBoc-b-tert-butyl-DL-alanineMFCD19400996N-Boc-3-tert-Butyl-DL-alanine4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic Acid2-(tert-butoxycarbonylamino)-4,4-dimethylpentanoic acid

이름 더 보기

Boc-beta-tert-butyl-alanineN-α-(t-Butoxycarbonyl)-β-(t-butyl)-DL-alaninePentanoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-4,4-dimethyl-

Boc-D-neopentylglycine(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid2-((Tert-butoxycarbonyl)amino)-4,4-dimethylpentanoic acidBoc-D-Neopentylgly-OH;Boc-gamma-Me-D-Leu-OH;Boc-D-Tba-OHSCHEMBL66303DTXSID90405722PUQVQDMFCAGQQB-UHFFFAOYSA-NHVA26454

데이터베이스 식별자

CAS: 507264-54-2
PubChem CID: 4712496
DTXSID: DTXSID90405722
EC Number: 890-988-7

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 75.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 6
무거운 원자 수: 17
형식 전하: 0
복잡도: 286

물리화학적 성질

끓는 점: 364.4 · 364.4±25.0 °C(Predicted)
밀도: 1.048 · 1.048±0.06 g/cm3(Predicted)
산도 계수 (pKa): 4.03 · 4.03±0.23(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.