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

C10H19NO5 — CID 28281

💊View drug profile → hopantenic acid
IUPAC4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoic acid
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)O
InChIInChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)/t8-/m0/s1
InChIKeySBBDHANTMHIRGW-QMMMGPOBSA-N
MW233.26 g/mol
LogP-0.65
Rot. Bonds7

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

4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoic acid (PubChem CID 28281) has the molecular formula C10H19NO5 and a molecular weight of 233.26 g/mol. Its IUPAC name is 4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoic acid
PubChem CID28281
Molecular FormulaC10H19NO5
Molecular Weight233.26 g/mol
Exact Mass233.13
IUPAC Name4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoic acid
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)O
InChIInChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)/t8-/m0/s1
InChIKeySBBDHANTMHIRGW-QMMMGPOBSA-N
XLogP-0.65
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Pantothenic Acid
CID 6613
Dexpanthenol
CID 131204
Calcium Pantothenate
CID 443753
DL-panthenol
CID 4678
Sodium Pantothenate
CID 23679004
(R)-Pantothenate
CID 167945
(+-)-Pantothenic acid
CID 988
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
3-((2-Hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino)propanoic acid
CID 131

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoic acid?
The IUPAC name of 4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoic acid (CID 28281) is 4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoic acid is CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoic acid?
The InChIKey is SBBDHANTMHIRGW-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)/t8-/m0/s1.
What are the key properties of 4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoic acid?
4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoic acid has a molecular weight of 233.26 g/mol, XLogP of -0.65, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoic acid is sourced from PubChem (CID 28281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).