N-(1-Carboxy-2-thiolethyl)diazomalonamic ethyl ester

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Basic information

CAS: 63439-38-3
Standard SMILES: CCOC(=O)C(=[N+]=[N-])C(=O)N[C@@H](CS)C(=O)O
InChIKey: BMUFPFYDAOVRHT-BYPYZUCNSA-N
Molecular formula: C8H11N3O5S
Average molar mass: 261.26 g/mol
Monoisotopic mass: 261.04194163

Overview

photoactivatable nucleic acid-protein clearable cross-linking reagent; structure

Names & identifiers

Preferred name: N-(1-Carboxy-2-thiolethyl)diazomalonamic ethyl ester
IUPAC: (2R)-2-[(2-diazo-3-ethoxy-3-oxopropanoyl)amino]-3-sulfanylpropanoic acid

Names & synonyms

N(2)SH63439-38-3L-Cysteine, N-(2-diazo-3-ethoxy-1,3-dioxopropyl)-N-(1-Carboxy-2-thiolethyl)diazomalonamic ethyl esterRefChem:161438DTXSID40979625(2R)-2-[(2-diazo-3-ethoxy-3-oxopropanoyl)amino]-3-sulfanylpropanoic acidN-(1-Carboxy-2-sulfanylethyl)-2-diazonio-3-ethoxy-1-hydroxy-3-oxoprop-1-en-1-aminideN-[(1R)-1-Carboxy-2-sulfanylethyl]-2-diazonio-3-ethoxy-1-hydroxy-3-oxoprop-1-en-1-aminide

Database identifiers

CAS: 63439-38-3
PubChem CID: 191682
DTXSID: DTXSID40979625

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 95.7 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Rotatable bonds: 7
Heavy atoms: 17
Formal charge: 0
Complexity: 377

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Compound notes

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