2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide

C11H22N2O4S — CID 479

IUPAC2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide
SMILESCC(C)(CO)C(O)C(=O)NCCC(=O)NCCS
InChIInChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)
InChIKeyZNXZGRMVNNHPCA-UHFFFAOYSA-N
MW278.37 g/mol
LogP-1.08
Rot. Bonds8

About 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide

2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide (PubChem CID 479) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide.

Molecular Properties

Compound Name2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide
PubChem CID479
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide
SMILESCC(C)(CO)C(O)C(=O)NCCC(=O)NCCS
InChIInChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)
InChIKeyZNXZGRMVNNHPCA-UHFFFAOYSA-N
XLogP-1.08
TPSA98.66 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 5-1.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dexpanthenol
CID 131204
DL-panthenol
CID 4678
Pantethine
CID 452306
Pantetheine
CID 439322
Phosphopantetheine
CID 115254
D-pantothenoyl-L-cysteine
CID 440217
Pantothenamide monoethanolamide
CID 12313860
Thiosulfuric acid (H2S2O3), S-2-3-(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutylamino-1-oxopropylaminoethyl ester, calcium salt (2:1)
CID 182206
n~3~-(2-Hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl)-n-(2-sulfanylethyl)-beta-alaninamide
CID 987
Panthenol, (S)-
CID 5748487
N-pentylpantothenamide
CID 10424213
D-pantetheine 4'-phosphate(2-)
CID 25245905

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide?
The IUPAC name of 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide (CID 479) is 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide.
What is the SMILES notation for 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide?
The canonical SMILES for 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide is CC(C)(CO)C(O)C(=O)NCCC(=O)NCCS.
What is the InChIKey of 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide?
The InChIKey is ZNXZGRMVNNHPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17).
What are the key properties of 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide?
2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide has a molecular weight of 278.37 g/mol, XLogP of -1.08, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide is sourced from PubChem (CID 479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).