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

C11H26N2O4S3 — CID 130431622

IUPAC2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;sulfane
SMILESCC(C)(CO)C(O)C(=O)NCCC(=O)NCCS.S.S
InChIInChI=1S/C11H22N2O4S.2H2S/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);2*1H2
InChIKeyAILPTIKUTGUIRT-UHFFFAOYSA-N
MW346.54 g/mol
LogP-0.86
Rot. Bonds8

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

2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;sulfane (PubChem CID 130431622) has the molecular formula C11H26N2O4S3 and a molecular weight of 346.54 g/mol. Its IUPAC name is 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;sulfane.

Molecular Properties

Compound Name2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;sulfane
PubChem CID130431622
Molecular FormulaC11H26N2O4S3
Molecular Weight346.54 g/mol
Exact Mass346.11
IUPAC Name2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;sulfane
SMILESCC(C)(CO)C(O)C(=O)NCCC(=O)NCCS.S.S
InChIInChI=1S/C11H22N2O4S.2H2S/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);2*1H2
InChIKeyAILPTIKUTGUIRT-UHFFFAOYSA-N
XLogP-0.86
TPSA98.66 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 5-0.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;phosphoric acid
CID 87535757
2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]pentanamide
CID 123282459
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;2-methylpropyl formate
CID 160567050
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(propylamino)propyl]butanamide
CID 25171583
(2R)-2-acetamido-3-sulfanylpropanoic acid;2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide
CID 174942602
2,4-dihydroxy-N-[3-(3-hydroxypropylamino)-3-oxopropyl]-3,3-dimethylbutanamide
CID 74426646
N-[3-(aminomethylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 145046694
(2R)-N-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 90682464
2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethanesulfonic acid
CID 74821044
ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;propane
CID 144631598
CID 172837539
CID 172837539
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](1,2,3-13C3)propanoic acid
CID 170898855

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;sulfane?
The IUPAC name of 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;sulfane (CID 130431622) is 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;sulfane.
What is the SMILES notation for 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;sulfane?
The canonical SMILES for 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;sulfane is CC(C)(CO)C(O)C(=O)NCCC(=O)NCCS.S.S.
What is the InChIKey of 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;sulfane?
The InChIKey is AILPTIKUTGUIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S.2H2S/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);2*1H2.
What are the key properties of 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;sulfane?
2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;sulfane has a molecular weight of 346.54 g/mol, XLogP of -0.86, 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;sulfane is sourced from PubChem (CID 130431622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).