3-[(Benzyloxycarbonyl)amino]propionaldehyde - CAS 65564-05-8

Name: 3-[(Benzyloxycarbonyl)amino]propionaldehyde
Brand: BOC Sciences
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Catalog:	BB032772
Product Name:	3-[(Benzyloxycarbonyl)amino]propionaldehyde
CAS:	65564-05-8
Synonyms:	benzyl N-(3-oxopropyl)carbamate

Technical Data

IUPAC Name:	benzyl N-(3-oxopropyl)carbamate
Description:	3-[(Benzyloxycarbonyl)amino]propionaldehyde (CAS# 65564-05-8) is used as a reagent in the synthesis of Tuberactinomycin N, a peptide antibiotic that is used as an anti-tuberculotic drug. 3-(Benzyloxycarbonylamino)propionaldehyde is also used as a reagent to prepare L-epicapreomycidine, a guanidino amino acid that is naturally found in hydrolyzates of protease inhibitors.
Molecular Weight:	207.23
Molecular Formula:	C11H13NO3
Canonical SMILES:	C1=CC=C(C=C1)COC(=O)NCCC=O
InChI:	InChI=1S/C11H13NO3/c13-8-4-7-12-11(14)15-9-10-5-2-1-3-6-10/h1-3,5-6,8H,4,7,9H2,(H,12,14)
InChI Key:	PQMOZOQTXKMYSK-UHFFFAOYSA-N
Boiling Point:	370.057 °C at 760 mmHg
Melting Point:	52-57 °C
Purity:	Enterprise standard
Density:	1.142 g/cm³
Appearance:	White to yellow crystalline powder
Storage:	2-8 °C
MDL:	MFCD05664298
LogP:	1.89270

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PMID	Publication Date	Title	Journal
17165931	20061221	Fructose-6-phosphate aldolase in organic synthesis: preparation of D-fagomine, N-alkylated derivatives, and preliminary biological assays	Organic letters
15669071	20050218	Aldol additions of dihydroxyacetone phosphate to N-Cbz-amino aldehydes catalyzed by L-fuculose-1-phosphate aldolase in emulsion systems: inversion of stereoselectivity as a function of the acceptor aldehyde	Chemistry (Weinheim an der Bergstrasse, Germany)
14562306	20031017	Stereoselective aldol additions catalyzed by dihydroxyacetone phosphate-dependent aldolases in emulsion systems: preparation and structural characterization of linear and cyclic iminopolyols from aminoaldehydes	Chemistry (Weinheim an der Bergstrasse, Germany)

Complexity:	200
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	207.08954328
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	207.08954328
Rotatable Bond Count:	6
Topological Polar Surface Area:	55.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9