N-D-Pantothenoyl-β-Alanine - CAS 897045-90-8

Catalog:	BB058408
Product Name:	N-D-Pantothenoyl-β-Alanine
CAS:	897045-90-8
Synonyms:	N-[(2R)-2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl]-β-alanyl-β-alanine;Pantothenate Impurity-E

Technical Data

IUPAC Name:	3-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]propanoic acid
Description:	N-D-Pantothenoyl-β-Alanine is is a derivative of Pantothenic Acid (P190300), a member of the B complex vitamins; essential vitamin for the biosynthesis of coenzyme A in mammalian cells. Occurs ubiquitously in all animal and plant tissue. The richest common source is liver, but jelly of the queen bee contains 6 times as much as liver. Rice bran and molasses are other good sources.
Molecular Weight:	290.32
Molecular Formula:	C12H22N2O6
Canonical SMILES:	CC(C)(CO)C(C(=O)NCCC(=O)NCCC(=O)O)O
InChI:	InChI=1S/C12H22N2O6/c1-12(2,7-15)10(19)11(20)14-5-3-8(16)13-6-4-9(17)18/h10,15,19H,3-7H2,1-2H3,(H,13,16)(H,14,20)(H,17,18)/t10-/m0/s1
InChI Key:	ZEFQNPXWTQSVAH-JTQLQIEISA-N
References:	Gardner, P., et al. Food Chem., 68, 471 (2000), Ou, B., et al. J. Agric. Food Chem., 50, 2772 (2002), Bahorun, T., et al. J. Sci. Food Agric., 84, 1553 (2004),.

Complexity:	356
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	290.14778643
Formal Charge:	0
Heavy Atom Count:	20
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	5
Isotope Atom Count:	0
Monoisotopic Mass:	290.14778643
Rotatable Bond Count:	9
Topological Polar Surface Area:	136Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-1.8