ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;propane

C17H38N2O4S — CID 144631598

IUPACethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;propane
SMILESCC.CCC.COCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS
InChIInChI=1S/C12H24N2O4S.C3H8.C2H6/c1-12(2,8-18-3)10(16)11(17)14-5-4-9(15)13-6-7-19;1-3-2;1-2/h10,16,19H,4-8H2,1-3H3,(H,13,15)(H,14,17);3H2,1-2H3;1-2H3/t10-;;/m0../s1
InChIKeyGFADYLAWXJBAHE-XRIOVQLTSA-N
MW366.57 g/mol
LogP2.01
Rot. Bonds9

About ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;propane

ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;propane (PubChem CID 144631598) has the molecular formula C17H38N2O4S and a molecular weight of 366.57 g/mol. Its IUPAC name is ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;propane.

Molecular Properties

Compound Nameethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;propane
PubChem CID144631598
Molecular FormulaC17H38N2O4S
Molecular Weight366.57 g/mol
Exact Mass366.26
IUPAC Nameethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;propane
SMILESCC.CCC.COCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS
InChIInChI=1S/C12H24N2O4S.C3H8.C2H6/c1-12(2,8-18-3)10(16)11(17)14-5-4-9(15)13-6-7-19;1-3-2;1-2/h10,16,19H,4-8H2,1-3H3,(H,13,15)(H,14,17);3H2,1-2H3;1-2H3/t10-;;/m0../s1
InChIKeyGFADYLAWXJBAHE-XRIOVQLTSA-N
XLogP2.01
TPSA87.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.57
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]pentanamide
CID 123282459
ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-(methylamino)-3-oxopropyl]butanamide
CID 145237807
ethane;2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-propylsulfanylethylamino)propyl]butanamide
CID 144975351
2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;sulfane
CID 130431622
[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hepta-3,4-dienoate
CID 87899445
dibutyl [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate
CID 89127876
2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;phosphoric acid
CID 87535757
hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxophosphanium
CID 129093362
[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] pentadeca-3,4-dienoate
CID 87899503
ethane;[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] methyl hydrogen phosphate
CID 142383794
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;2-methylpropyl formate
CID 160567050
[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] 2,4-dihydroxybenzoate
CID 139556950

Frequently Asked Questions

What is the IUPAC name of ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;propane?
The IUPAC name of ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;propane (CID 144631598) is ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;propane.
What is the SMILES notation for ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;propane?
The canonical SMILES for ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;propane is CC.CCC.COCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS.
What is the InChIKey of ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;propane?
The InChIKey is GFADYLAWXJBAHE-XRIOVQLTSA-N. The full InChI is InChI=1S/C12H24N2O4S.C3H8.C2H6/c1-12(2,8-18-3)10(16)11(17)14-5-4-9(15)13-6-7-19;1-3-2;1-2/h10,16,19H,4-8H2,1-3H3,(H,13,15)(H,14,17);3H2,1-2H3;1-2H3/t10-;;/m0../s1.
What are the key properties of ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;propane?
ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;propane has a molecular weight of 366.57 g/mol, XLogP of 2.01, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;propane is sourced from PubChem (CID 144631598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).