HCID2002

N-Acetyltryptophan

2-acetamido-3-(1H-indol-3-yl)propanoic acid

C13H14N2O3246.26 g/molCAS 1218-34-4

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IDENTITY

结构与身份

标准SMILES: CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: DZTHIGRZJZPRDV-UHFFFAOYSA-N
分子式: C13H14N2O3
平均分子量: 246.26 g/mol
单同位素质量: 246.10044231

COMPUTED

结构计算性质

已同步

XLogP: 1.1
极性表面积: 82.2 Å²
氢键供体: 3
氢键受体: 3
可旋转键: 4
重原子: 18
形式电荷: 0
复杂度: 332

PROPERTIES

实验与物化性质

Physical Description

Beige powder; [Sigma-Aldrich MSDS]

Collision Cross Section

157.36 Å² [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；151.44 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；155.4 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；146.86 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

153.8 Å² [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；158.3 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；158.5 Å² [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

153.4 Å² [M+H]+；158.6 Å² [M-H]-；158.1 Å² [M+Na]+

GHS

GHS分类

GHS Classification

This chemical does not meet GHS hazard criteria for 97.6% (41 of 42) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 41 of 42 companies (only 2.4% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 41 of 42 reports by companies.；There is 1 notification provided by 1 of 42 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

HAZARDS

危害信息

Regulatory Information

Status: Active Update: 19-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24518

Tryptophan, N-acetyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary

May cause irritation; [Sigma-Aldrich MSDS] See Tryptophan.

Hazard Classes and Categories

Not Classified

REGULATORY

法规信息

Regulatory Information

Status: Active Update: 19-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24518

Tryptophan, N-acetyl-: Does not have an individual approval but may be used under an appropriate group standard

PHARMACOLOGY

药理信息

MeSH Pharmacological Classification

Compounds which inhibit or antagonize biosynthesis or actions of proteases (ENDOPEPTIDASES).

USES

用途与制造

General Manufacturing Information

Tryptophan, N-acetyl-: ACTIVE

ALIASES

名称与别名

共 110 条

N-Acetyl-DL-tryptophan87-32-1N-Acetyltryptophanacetyltryptophan2-acetamido-3-(1H-indol-3-yl)propanoic acidDL-AcetyltryptophanDL-N-AcetyltryptophanTryptophan, N-acetyl-N-Acetyl-DL-tryptophaneNSC49124n-acetyltryptophaneNSC 491244460NBV53FAC-TryEINECS 201-739-3NSC-49124ACETYLTRYPTOPHAN, DL-Acetyl tryptophand,l-alpha-Acetylamino-3-indolepropionic acidCHEBI:70976

REACTIONS