AG00EC6Z

61043-41-2 | Ala-Ala-Phe p-nitroanilide

AG00EC6Z

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CAS Number	61043-41-2
Catalog Number	AG00EC6Z(AGN-PC-0OD94X)
Chemical Name	Ala-Ala-Phe p-nitroanilide
IUPAC Name	(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
InChI	InChI=1S/C21H25N5O5/c1-13(22)19(27)23-14(2)20(28)25-18(12-15-6-4-3-5-7-15)21(29)24-16-8-10-17(11-9-16)26(30)31/h3-11,13-14,18H,12,22H2,1-2H3,(H,23,27)(H,24,29)(H,25,28)/t13-,14-,18-/m0/s1
InChI Key	RMYMOVDNWWDGFU-DEYYWGMASA-N
MDL Number	MFCD00057666
Molecular Formula	C21H25N5O5
Molecular Weight	427.4537
SMILES	O=C(N[C@@H](C)C(N[C@@H](CC1=CC=CC=C1)C(NC2=CC=C([N+]([O-])=O)C=C2)=O)=O)[C@H](C)N
Synonyms	Ala-Ala-Phe p-nitroanilide, 61043-41-2, C21H25N5O5, (S)-2-((S)-2-((S)-2-Aminopropanamido)propanamido)-N-(4-nitrophenyl)-3-phenylpropanamide, H-Ala-Ala-Phe-pNA, SCHEMBL6243605, CTK2E8002, ZINC4534066, 6125AH, KM0462, MFCD00057666, FT-0773090, C-44434, L-Phenylalaninamide, L-alanyl-L-alanyl-N-(4-nitrophenyl)-, ALA-ALA-PHEP-NITROANILIDE,

Complexity	639
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	427.186g/mol
Formal Charge	0
Heavy Atom Count	31
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	427.461g/mol
Monoisotopic Mass	427.186g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	159A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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