tert-butyl (2S)-2-amino-3-phenylpropanoate

HCID 6931633

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 16874-17-2
표준 SMILES: CC(C)(C)OC(=O)[C@@H](N)Cc1ccccc1
InChIKey: QOISWWBTZMFUEL-NSHDSACASA-N
분자식: C13H19NO2
평균 분자량: 221.29 g/mol
단동위원소 질량: 221.14157885

이름 및 식별자

우선 이름: tert-butyl (2S)-2-amino-3-phenylpropanoate
IUPAC: tert-butyl (2S)-2-amino-3-phenylpropanoate
영어명: (S)-3-PHENYLALANINE T-BUTYL ESTER
분자식: C13H19NO2
분자량: 221.3

이름 및 동의어

tert-butyl (2S)-2-amino-3-phenylpropanoateRefChem:891710822-393-516874-17-2(S)-tert-Butyl 2-amino-3-phenylpropanoateL-phenylalanine tert-butyl esterL-Phenylalanine, 1,1-dimethylethyl esterMFCD00038270tert-butyl L-phenylalaninateL-PHENYLALANINE t-BUTYL ESTERH-Phe-OtBu(S)-3-Phenylalanine t-Butyl ester

이름 더 보기

L-Phe-OtbuL-Phe-OButL-Phenylalanine tert-butylQOISWWBTZMFUEL-NSHDSACASA-NL-PHENYLALANINE-T-BUTYL ESTER(S)-3-Phenylalaninetert-butylester

phenylalanine tert-butyl esterH-Phe-OButPhe-Ot-BuH-Phe-O-tBuPhe-O-t-BuL-phenylalanine 1,1-dimethylethyl ester(S)-tert-Butyl2-amino-3-phenylpropanoatephenylalanine t-butyl ester

데이터베이스 식별자

CAS: 16874-17-2
PubChem CID: 6931633
DTXSID: DTXSID10426131
ChEMBL: CHEMBL1229071
EC Number: 822-393-5
Nikkaji: J245.649D

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 52.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 5
무거운 원자 수: 16
형식 전하: 0
복잡도: 227

물리화학적 성질

끓는 점: 140 °C · 140 °C(Press: 3 Torr)
밀도: 1.042 · 1.042±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
물리적 상태: solid
산도 계수 (pKa): 7.09 · 7.09±0.33(Predicted)
InChI: 1S/C13H19NO2/c1-13(2,3)16-12(15)11(14)9-10-7-5-4-6-8-10/h4-8,11H,9,14H2,1-3H3/t11-/m0/s1
InChIKey: QOISWWBTZMFUEL-NSHDSACASA-N

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.