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

C17H36N2O4S — CID 144975351

IUPACethane;2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-propylsulfanylethylamino)propyl]butanamide
SMILESCC.CCCSCCNC(=O)CCNC(=O)C(O)C(C)(C)COC
InChIInChI=1S/C15H30N2O4S.C2H6/c1-5-9-22-10-8-16-12(18)6-7-17-14(20)13(19)15(2,3)11-21-4;1-2/h13,19H,5-11H2,1-4H3,(H,16,18)(H,17,20);1-2H3
InChIKeyWYYHCBZDNGRRFP-UHFFFAOYSA-N
MW364.55 g/mol
LogP1.81
Rot. Bonds12

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

ethane;2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-propylsulfanylethylamino)propyl]butanamide (PubChem CID 144975351) has the molecular formula C17H36N2O4S and a molecular weight of 364.55 g/mol. Its IUPAC name is ethane;2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-propylsulfanylethylamino)propyl]butanamide.

Molecular Properties

Compound Nameethane;2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-propylsulfanylethylamino)propyl]butanamide
PubChem CID144975351
Molecular FormulaC17H36N2O4S
Molecular Weight364.55 g/mol
Exact Mass364.24
IUPAC Nameethane;2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-propylsulfanylethylamino)propyl]butanamide
SMILESCC.CCCSCCNC(=O)CCNC(=O)C(O)C(C)(C)COC
InChIInChI=1S/C15H30N2O4S.C2H6/c1-5-9-22-10-8-16-12(18)6-7-17-14(20)13(19)15(2,3)11-21-4;1-2/h13,19H,5-11H2,1-4H3,(H,16,18)(H,17,20);1-2H3
InChIKeyWYYHCBZDNGRRFP-UHFFFAOYSA-N
XLogP1.81
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.55
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;propane
CID 144631598
ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-(methylamino)-3-oxopropyl]butanamide
CID 145237807
[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate
CID 46846233
ethane;[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] methyl hydrogen phosphate
CID 142383794
[3-hydroxy-4-[[3-[2-[(3E)-3-methoxyiminobutyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 129099257
[(3R)-4-[[3-(2-hexanoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]phosphinic acid
CID 46937147
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(propylamino)propyl]butanamide
CID 25171583
4-O-[(3R)-3-hydroxy-4-[[3-[[3-(3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-methyl butanedioate
CID 156904773
S-[2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoylamino]ethyl] decanethioate
CID 85037477
[(3R)-4-[[3-(2-dodecanoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] phosphate
CID 119058168
[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-tetradecanoylsulfanylethylamino)propyl]amino]butyl] phosphate
CID 119058171
methyl (E)-4-[2-[3-[[(2R)-4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoate
CID 156904698

Frequently Asked Questions

What is the IUPAC name of ethane;2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-propylsulfanylethylamino)propyl]butanamide?
The IUPAC name of ethane;2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-propylsulfanylethylamino)propyl]butanamide (CID 144975351) is ethane;2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-propylsulfanylethylamino)propyl]butanamide.
What is the SMILES notation for ethane;2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-propylsulfanylethylamino)propyl]butanamide?
The canonical SMILES for ethane;2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-propylsulfanylethylamino)propyl]butanamide is CC.CCCSCCNC(=O)CCNC(=O)C(O)C(C)(C)COC.
What is the InChIKey of ethane;2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-propylsulfanylethylamino)propyl]butanamide?
The InChIKey is WYYHCBZDNGRRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O4S.C2H6/c1-5-9-22-10-8-16-12(18)6-7-17-14(20)13(19)15(2,3)11-21-4;1-2/h13,19H,5-11H2,1-4H3,(H,16,18)(H,17,20);1-2H3.
What are the key properties of ethane;2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-propylsulfanylethylamino)propyl]butanamide?
ethane;2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-propylsulfanylethylamino)propyl]butanamide has a molecular weight of 364.55 g/mol, XLogP of 1.81, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-propylsulfanylethylamino)propyl]butanamide is sourced from PubChem (CID 144975351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).