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

C9H17NO5 — CID 6613

💊View drug profile → calcium pantothenate
IUPAC3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O
InChIInChI=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)/t7-/m0/s1
InChIKeyGHOKWGTUZJEAQD-ZETCQYMHSA-N
MW219.24 g/mol
LogP-1.04
Rot. Bonds6

About 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid

3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid (PubChem CID 6613) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
PubChem CID6613
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Name3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O
InChIInChI=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)/t7-/m0/s1
InChIKeyGHOKWGTUZJEAQD-ZETCQYMHSA-N
XLogP-1.04
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-1.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

Dexpanthenol
CID 131204
Calcium Pantothenate
CID 443753
DL-panthenol
CID 4678
Sodium Pantothenate
CID 23679004
(R)-Pantothenate
CID 167945
(+-)-Pantothenic acid
CID 988
Hopantenic Acid
CID 28281
Phosphopantothenic acid
CID 41635
(+)-Pantothenyl ethyl ether
CID 94184
Panthenol triacetate, (+)-
CID 11681493
Butanoic acid, 4-(((2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino)-, calcium salt (2:1)
CID 28280
Pantothenamide monoethanolamide
CID 12313860

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid?
The IUPAC name of 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid (CID 6613) is 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid is CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid?
The InChIKey is GHOKWGTUZJEAQD-ZETCQYMHSA-N. The full InChI is 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)/t7-/m0/s1.
What are the key properties of 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid?
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid has a molecular weight of 219.24 g/mol, XLogP of -1.04, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 6613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).