(2S)-4-methyl-2-(4-methylbenzenesulfonamido)pentanoic acid

HCID 768170CAS 1220-80-0

기본 정보

표준 SMILES: Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIKey: DNBHSCLUHQKGMD-LBPRGKRZSA-N
분자식: C13H19NO4S
평균 분자량: 285.36 g/mol
단동위원소 질량: 285.10347909

이름 및 식별자

우선 이름: (2S)-4-methyl-2-(4-methylbenzenesulfonamido)pentanoic acid
IUPAC: (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoic acid

이름 및 동의어

(2S)-4-methyl-2-(4-methylbenzenesulfonamido)pentanoic acidRefChem:398636959-785-11220-80-0(S)-4-Methyl-2-(4-methylphenylsulfonamido)pentanoic acid(2S)-4-methyl-2-{[(4-methylphenyl)sulfonyl]amino}pentanoic acidL-Leucine, N-[(4-methylphenyl)sulfonyl]-(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoic acidtosylleucineTs-LeuN-Ts-Leu-OHSCHEMBL3969625

이름 더 보기

N-p-toluenesulfonyl-(L)-leucineDNBHSCLUHQKGMD-LBPRGKRZSA-NDTXSID801365378HTS25929AKOS010401193ST50444898EN300-05049G54890

데이터베이스 식별자

CAS: 1220-80-0
PubChem CID: 768170
DTXSID: DTXSID801365378
EC Number: 959-785-1
Nikkaji: J976.669C

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 91.9 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 6
무거운 원자 수: 19
형식 전하: 0
복잡도: 391

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): 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.