2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide

C9H19NO4 — CID 4678

IUPAC2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
SMILESCC(C)(CO)C(O)C(=O)NCCCO
InChIInChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)
InChIKeySNPLKNRPJHDVJA-UHFFFAOYSA-N
MW205.25 g/mol
LogP-1.14
Rot. Bonds6

About 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide

2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide (PubChem CID 4678) has the molecular formula C9H19NO4 and a molecular weight of 205.25 g/mol. Its IUPAC name is 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound Name2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
PubChem CID4678
Molecular FormulaC9H19NO4
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Name2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
SMILESCC(C)(CO)C(O)C(=O)NCCCO
InChIInChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)
InChIKeySNPLKNRPJHDVJA-UHFFFAOYSA-N
XLogP-1.14
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 5-1.14
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
Sodium Pantothenate
CID 23679004
Pantetheine
CID 439322
Hopantenic Acid
CID 28281
(+-)-Pantothenic acid
CID 988
(R)-Pantothenate
CID 167945
Pantothenate
CID 5191579
(+)-Pantothenyl ethyl ether
CID 94184
Butanoic acid, 4-(((2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino)-, calcium salt (2:1)
CID 28280
Pantethein
CID 479

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide?
The IUPAC name of 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide (CID 4678) is 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide.
What is the SMILES notation for 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide?
The canonical SMILES for 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide is CC(C)(CO)C(O)C(=O)NCCCO.
What is the InChIKey of 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide?
The InChIKey is SNPLKNRPJHDVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14).
What are the key properties of 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide?
2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide has a molecular weight of 205.25 g/mol, XLogP of -1.14, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 4678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).