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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Pantothenic acid(d) na salt, 20938-62-9, (+)-pantothenate, Ncgc00183031-01, 3bex, 137-08-6

Molecular Formula

C₉H₁₆NO₅-

Molecular Weight

218.23 g/mol

InChI Key

GHOKWGTUZJEAQD-ZETCQYMHSA-M

1 2D Structure

Pantothenate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate

2.1.2 InChI

InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1/t7-/m0/s1

2.1.3 InChI Key

GHOKWGTUZJEAQD-ZETCQYMHSA-M

2.1.4 Canonical SMILES

CC(C)(CO)C(C(=O)NCCC(=O)[O-])O

2.1.5 Isomeric SMILES

CC(C)(CO)[C@H](C(=O)NCCC(=O)[O-])O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Pantothenic Acid(d) Na Salt

2. 20938-62-9

3. (+)-pantothenate

4. Ncgc00183031-01

5. 3bex

6. 137-08-6

7. Chebi:29032

8. Dtxsid901014233

9. Ab00375056_03

10. 3-[(2r)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoate

11. N-[(r)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-beta-alanine Anion

12. (r)-n-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine, Ion(1-)

13. Beta-alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, Ion(1-), (r)-

2.3 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₆NO₅-
Molecular Weight	218.23 g/mol
XLogP3	-0.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	218.10284761 g/mol
Monoisotopic Mass	218.10284761 g/mol
Topological Polar Surface Area	110 Å²
Heavy Atom Count	15
Formal Charge	-1
Complexity	233
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1