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

C15H26F2N2O5S — CID 154409591

IUPAC(2R)-N-(3,3-difluorobutanoyl)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide
SMILESCC(F)(F)CC(=O)N(CCC(=O)NCCS)C(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/C15H26F2N2O5S/c1-14(2,9-20)12(23)13(24)19(11(22)8-15(3,16)17)6-4-10(21)18-5-7-25/h12,20,23,25H,4-9H2,1-3H3,(H,18,21)/t12-/m0/s1
InChIKeyXRHDDZQKULAUIO-LBPRGKRZSA-N
MW384.45 g/mol
LogP0.20
Rot. Bonds10

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

(2R)-N-(3,3-difluorobutanoyl)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide (PubChem CID 154409591) has the molecular formula C15H26F2N2O5S and a molecular weight of 384.45 g/mol. Its IUPAC name is (2R)-N-(3,3-difluorobutanoyl)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide.

Molecular Properties

Compound Name(2R)-N-(3,3-difluorobutanoyl)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide
PubChem CID154409591
Molecular FormulaC15H26F2N2O5S
Molecular Weight384.45 g/mol
Exact Mass384.15
IUPAC Name(2R)-N-(3,3-difluorobutanoyl)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide
SMILESCC(F)(F)CC(=O)N(CCC(=O)NCCS)C(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/C15H26F2N2O5S/c1-14(2,9-20)12(23)13(24)19(11(22)8-15(3,16)17)6-4-10(21)18-5-7-25/h12,20,23,25H,4-9H2,1-3H3,(H,18,21)/t12-/m0/s1
InChIKeyXRHDDZQKULAUIO-LBPRGKRZSA-N
XLogP0.20
TPSA106.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-N-(3,3-difluorobutanoyl)-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

2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;sulfane
CID 130431622
2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;phosphoric acid
CID 87535757
(2R)-N-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 90682464
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;2-methylpropyl formate
CID 160567050
(2R)-2-acetamido-3-sulfanylpropanoic acid;2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide
CID 174942602
2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]pentanamide
CID 123282459
2,4-dihydroxy-N-[3-(3-hydroxypropylamino)-3-oxopropyl]-3,3-dimethylbutanamide
CID 74426646
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(propylamino)propyl]butanamide
CID 25171583
(2R)-N-[2-(3-ethoxypropanoylamino)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 121329384
N-[3-(aminomethylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 145046694
ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;propane
CID 144631598
2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethanesulfonic acid
CID 74821044

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3,3-difluorobutanoyl)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide?
The IUPAC name of (2R)-N-(3,3-difluorobutanoyl)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide (CID 154409591) is (2R)-N-(3,3-difluorobutanoyl)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide.
What is the SMILES notation for (2R)-N-(3,3-difluorobutanoyl)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide?
The canonical SMILES for (2R)-N-(3,3-difluorobutanoyl)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide is CC(F)(F)CC(=O)N(CCC(=O)NCCS)C(=O)[C@H](O)C(C)(C)CO.
What is the InChIKey of (2R)-N-(3,3-difluorobutanoyl)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide?
The InChIKey is XRHDDZQKULAUIO-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H26F2N2O5S/c1-14(2,9-20)12(23)13(24)19(11(22)8-15(3,16)17)6-4-10(21)18-5-7-25/h12,20,23,25H,4-9H2,1-3H3,(H,18,21)/t12-/m0/s1.
What are the key properties of (2R)-N-(3,3-difluorobutanoyl)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide?
(2R)-N-(3,3-difluorobutanoyl)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide has a molecular weight of 384.45 g/mol, XLogP of 0.20, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3,3-difluorobutanoyl)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide is sourced from PubChem (CID 154409591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).