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Methyl D-Pantothenate

CAT: 0572-TRC-M329015-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M329015-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
50692-78-9
Synonyms
Methyl Pantothenate; N-[(2R)-2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl]-beta-alanine methyl ester; Pantothenic acid, methyl ester (6CI); beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, methyl ester, (R)-; D-Pantothenic acid methyl ester; Methyl D-pantothenate; Methyl pantothenate; Calcium Pantothenate Impurity D
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
COC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
Molecular Formula
C10 H19 N O5
Molecular Weight
233.26
InChI
InChI=1S/C10H19NO5/c1-10(2,6-12)8(14)9(15)11-5-4-7(13)16-3/h8,12,14H,4-6H2,1-3H3,(H,11,15)/t8-/m0/s1
Additionnal Information
IUPAC name: methyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, methyl ester, (R)-
CAS Number50692-78-9
PubChem CID135189
IUPAC Namemethyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
Molecular FormulaC10H19NO5
Molecular Weight233.26
XLogP-0.7
Topological Polar Surface Area95.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count16
Formal Charge0
Complexity252
SMILES
CC(C)(CO)[C@H](C(=O)NCCC(=O)OC)O
InChI
InChI=1S/C10H19NO5/c1-10(2,6-12)8(14)9(15)11-5-4-7(13)16-3/h8,12,14H,4-6H2,1-3H3,(H,11,15)/t8-/m0/s1
InChIKey
XUOLPZAHXIRZLN-QMMMGPOBSA-N
Chemical Structure
2D Structure
2D structure of beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, methyl ester, (R)-
CAS: 50692-78-9
CID: 135189
Formula: C10H19NO5
MW: 233.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight233.26
XLogP3-0.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass233.12632271
Monoisotopic Mass233.12632271
Topological Polar Surface Area95.9 Ų
Heavy Atom Count16
Formal Charge0
Complexity252
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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