AG0036HA

80154-63-8 | (2S)-2-(3-methylbutanoylamino)pentanedioic acid

AG0036HA

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CAS Number	80154-63-8
Catalog Number	AG0036HA(AGN-PC-0OICPY)
Chemical Name	(2S)-2-(3-methylbutanoylamino)pentanedioic acid
IUPAC Name	(2S)-2-(3-methylbutanoylamino)pentanedioic acid
InChI	InChI=1S/C10H17NO5/c1-6(2)5-8(12)11-7(10(15)16)3-4-9(13)14/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
InChI Key	HCVIJONZMYVLAW-ZETCQYMHSA-N
MDL Number	MFCD12795615
Molecular Formula	C10H17NO5
Molecular Weight	231.2457
SMILES	CC(CC(=O)N[C@H](C(=O)O)CCC(=O)O)C
Synonyms	N-isovalerylglutamic acid, N-IVGA, isovalerylglutamic acid, 80154-63-8, N-Isovalerylglutamic acid, (2S)-2-(3-methylbutanoylamino)pentanedioic acid, L-Glutamic acid, N-(3-methyl-1-oxobutyl)-, N-Ivga, Isovalerylglutamate, AC1Q5JRI, N-isovaleryl-DL-glutamate, AC1L32NZ, N-isovaleryl-DL-glutamic acid, SCHEMBL15846435, CTK5E7530, DTXSID80230106, ZINC5360219, MFCD12795615, AKOS010397330, KS-000001O9, FT-0699863, (2S)-2-(3-methylbutanamido)pentanedioic acid, -2- pentanedioicacid, AR-1J2848, CID133383, 2-(3-methylbutanamido)pentanedioic acid, (S)-2-(3-methylbutanamido)pentanedioic acid, 84433-07-8,

Complexity	274
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	231.111g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	231.248g/mol
Monoisotopic Mass	231.111g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	104A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

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