AG00GU40

868540-16-3 | (Alphas)-Alpha-[(4-Morpholinylacetyl)Amino]Benzenebutanoyl-L-Leucyl-L-Phenylalanine

AG00GU40

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CAS Number	868540-16-3
Catalog Number	AG00GU40(AGN-PC-0V8TJK)
Chemical Name	(Alphas)-Alpha-[(4-Morpholinylacetyl)Amino]Benzenebutanoyl-L-Leucyl-L-Phenylalanine
IUPAC Name	(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
InChI	InChI=1S/C31H42N4O6/c1-22(2)19-26(30(38)34-27(31(39)40)20-24-11-7-4-8-12-24)33-29(37)25(14-13-23-9-5-3-6-10-23)32-28(36)21-35-15-17-41-18-16-35/h3-12,22,25-27H,13-21H2,1-2H3,(H,32,36)(H,33,37)(H,34,38)(H,39,40)/t25-,26-,27-/m0/s1
InChI Key	MIVQDKORYUSPTQ-QKDODKLFSA-N
MDL Number	MFCD28137654
Molecular Formula	C31H42N4O6
Molecular Weight	566.6884
SMILES	O=C(O)[C@@H](NC([C@@H](NC([C@@H](NC(CN1CCOCC1)=O)CCC2=CC=CC=C2)=O)CC(C)C)=O)CC3=CC=CC=C3
Synonyms	868540-16-3, (S)-2-((S)-4-methyl-2-((S)-2-(2-morpholinoacetamido)-4-phenylbutanamido)pentanamido)-3-phenylpropanoic acid, (alphaS)-alpha-[(4-Morpholinylacetyl)amino]benzenebutanoyl-L-leucyl-L-phenylalanine, C31H42N4O6, MIVQDKORYUSPTQ-QKDODKLFSA-N, AK174053, SCHEMBL84543, CS-M2882, 2964AH, MFCD28137654, AKOS025396663, ZINC113080923, DS-8572, KS-00000T35, AC-28808, ((S)-2-(2-morpholinoacetamido)-4-phenylbutanoyl)-L-leucyl-L-phenylalanine, (S)-2-((S)-4-methyl-2-((S)-2-(2-morpholinoacetamido)-4-phenylbutanamido)pentanamido)-3-phenyipropanoic acid, (S)-Benzyl 2-((S)-4-methyl-2-((S)-2-(2-morpholino acetamido)-4-phenylbutanamido)pentanamido)-3-phenylpropanoate, 875309-92-5, ACN-039802, (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid, 1140908-89-9,

Complexity	835
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	566.31g/mol
Formal Charge	0
Heavy Atom Count	41
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	566.699g/mol
Monoisotopic Mass	566.31g/mol
Rotatable Bond Count	15
Topological Polar Surface Area	137A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.3

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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