N-((1,1-Dimethylethoxy)carbonyl)-L-alanyl-L-alanine

Boc-Ala-Ala · (tert-Butoxycarbonyl)-L-alanyl-L-alanine · Boc-AA-OH · Boc-Ala-Ala-OH · Boc-L-Ala-L-Ala-OH · BOC-ALA-ALA-OH H2O · BOC-L-ALANYL-L-ALANINE H2O · BOC-L-ALANYL-L-ALANINE MONOHYDRATE

https://huagongshe.com/en/chemical/6992569

N-((1,1-Dimethylethoxy)carbonyl)-L-alanyl-L-alanine molecular structure

Identifiers & Physical Properties

CAS No.	27317-69-7
Molecular formula	C11H20N2O5
Average molar mass	260.29 g/mol
Monoisotopic mass	260.13722174 g/mol
SMILES	C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)O
InChIKey	BZNDDHWTEVCBAD-BQBZGAKWSA-N
PubChem CID	6992569
ChEMBL	CHEMBL2371142
DTXSID	DTXSID40950035

Chemical & Physical Properties

XLogP	0.7
Topological polar surface area	105
Hydrogen bond donors	3
Hydrogen bond acceptors	5
Rotatable bonds	6
Heavy atoms	18
Formal charge	0
Complexity	335
Melting point	132-133 °C
Boiling point	483.5±30.0 °C(Predicted)
Density	1.163±0.06 g/cm3(Predicted)
Storage conditions	Sealed in dry,2-8°C
Solubility	DMSO (Slightly), Methanol (Slightly)
pKa (acidity coefficient)	3.52±0.10(Predicted)
Physical state	Solid
Color	White to Off-White
Stability	Hygroscopic
InChI	1S/C11H20N2O5/c1-6(8(14)12-7(2)9(15)16)13-10(17)18-11(3,4)5/h6-7H,1-5H3,(H,12,14)(H,13,17)(H,15,16)/t6-,7-/m0/s1
InChIKey	BZNDDHWTEVCBAD-BQBZGAKWSA-N
SMILES	C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(O)=O
UNSPSC Code	12352209
GHS pictogram	GHS07
Signal word	Warning
GHS hazard statements	H315-H319-H335
GHS precautionary statements	P261-P305+P351+P338
Water hazard class (WGK)	WGK 3
Storage class	11 - Combustible Solids
REACH registrations	Active

Safety & Regulations

Water hazard class (WGK)	WGK 3
Signal word	Warning
GHS pictogram	GHS07
Storage class	11 - Combustible Solids
GHS hazard statements	H315-H319-H335
REACH registrations	Active
GHS precautionary statements	P261-P305+P351+P338

Applications & Uses

Uses

N-Phthalyl-alanine is used in the preparation of endothiopeptide inhibitors of HIV-1 Protease.