Indole-3-acetyl-aspartic acid

HCID 4656408

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Basic information

CAS: 2456-73-7
Standard SMILES: O=C(O)CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: VAFNMNRKDDAKRM-UHFFFAOYSA-N
Molecular formula: C14H14N2O5
Average molar mass: 290.27 g/mol
Monoisotopic mass: 290.09027155

Overview

L-N-(1H-Indol-3-ylacetyl)aspartic acid is an aspartic acid derivative.

Names & identifiers

Preferred name: Indole-3-acetyl-aspartic acid
IUPAC: 2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid
English name: Indole-3-acetyl-DL-aspartic acid
Molecular formula: C14H14N2O5
Molecular weight: 290.27

Names & synonyms

RefChem:1087352Indole-3-acetyl-aspartic acid32449-99-3N-(3-Indolylacetyl)-DL-aspartic acidIndole-3-acetyl-DL-aspartic acid2-(2-(1H-Indol-3-yl)acetamido)succinic acidN-(3-Indoleacetyl)-DL-aspartic acid2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acidMFCD00050396L-N-(1H-Indol-3-ylacetyl)aspartic acidSCHEMBL149555Aspartic acid, N-(3-indolylacetyl)-

Show more names

IAA-DL-ASP1H-indole, 2-acetyl-3-aminosuccinateN-(3-Indolylacetyl)-DL-aspartic acid 98%N-(3-INDOLYLACETYL)-DL-ASPARTIC ACID, 98 %Aspartic acid, N-[2-(1H-indol-3-yl)acetyl]-

N-[3-indolylacetyl]-dl-aspartic acidN-(1H-Indol-3-ylacetyl)-L-aspartic acid2-(2-indol-3-ylacetylamino)butanedioic acidF740232-[2-(1H-INDOL-3-YL)ACETAMIDO]BUTANEDIOIC ACIDD98CE291-68DC-4E7F-891B-9ED90D3E7D70Indole-3-acetylasparaginic acidIndole-3-Acetyl rac-Aspartic Acid

Database identifiers

CAS: 2456-73-7、32449-99-3
PubChem CID: 4656408
DTXSID: DTXSID60405294
ChEBI: CHEBI:191474

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 119 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 21
Formal charge: 0
Complexity: 426

Experimental & physicochemical properties

Melting Point164.5 °C

Physical DescriptionSolid

Physicochemical properties

Melting point: 198 °C · 198 °C (dec.)(lit.)
Boiling point: 641.7 · 641.7±55.0 °C(Predicted)
Density: 1.478 · 1.478±0.06 g/cm3(Predicted)
storage temp.: -20 · Store at -20
pka: 3.13 · 3.13±0.10(Predicted)
form: powder
color: White
InChI: 1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)
InChIKey: VAFNMNRKDDAKRM-UHFFFAOYSA-N
SMILES: OC(=O)CC(NC(=O)Cc1c[nH]c2ccccc12)C(O)=O
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P271-P280
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · 3
HS Code: 2933992000 · 2933992000
Storage Class: 13 · 13 - Non Combustible Solids

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 2933992000
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 13 - Non Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P271-P280

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Applications · 3 items

UsesBuilding block in coordination chemistry with platinum and palladium ions.

UsesBuilding block in coordination chemistry with platinum and palladium ions

General DescriptionN-(3-Indolylacetyl)-DL-aspartic acid is an indole derivative.

Suppliers25 total

广州蓝宁生物科技有限公司15813355568 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]

上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]

雷丁试剂0510-85629785 18013409632 · [email protected]

Additional notes

DefinitionChEBI: L-N-(1H-Indol-3-ylacetyl)aspartic acid is an aspartic acid derivative.

Related reactions

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Compound notes

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