[(3R)-3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] acetate

C15H26N2O6S — CID 156904721

IUPAC[(3R)-3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] acetate
SMILESCC(=O)OCC(C)(C)[C@@H](OC(C)=O)C(=O)NCCC(=O)NCCS
InChIInChI=1S/C15H26N2O6S/c1-10(18)22-9-15(3,4)13(23-11(2)19)14(21)17-6-5-12(20)16-7-8-24/h13,24H,5-9H2,1-4H3,(H,16,20)(H,17,21)/t13-/m0/s1
InChIKeyBZMADVAUGRPAMB-ZDUSSCGKSA-N
MW362.45 g/mol
LogP0.06
Rot. Bonds10

About [(3R)-3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] acetate

[(3R)-3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] acetate (PubChem CID 156904721) has the molecular formula C15H26N2O6S and a molecular weight of 362.45 g/mol. Its IUPAC name is [(3R)-3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] acetate.

Molecular Properties

Compound Name[(3R)-3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] acetate
PubChem CID156904721
Molecular FormulaC15H26N2O6S
Molecular Weight362.45 g/mol
Exact Mass362.15
IUPAC Name[(3R)-3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] acetate
SMILESCC(=O)OCC(C)(C)[C@@H](OC(C)=O)C(=O)NCCC(=O)NCCS
InChIInChI=1S/C15H26N2O6S/c1-10(18)22-9-15(3,4)13(23-11(2)19)14(21)17-6-5-12(20)16-7-8-24/h13,24H,5-9H2,1-4H3,(H,16,20)(H,17,21)/t13-/m0/s1
InChIKeyBZMADVAUGRPAMB-ZDUSSCGKSA-N
XLogP0.06
TPSA110.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R)-3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] acetate with MolForge

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Related Compounds

[3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] acetate
CID 130382457
[3-acetyloxy-4-[[3-(ethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate
CID 145046697
[3-acetyloxy-4-[[3-(ethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate;ethane
CID 145046696
[(3R)-3-acetyloxy-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate
CID 156904694
[3,3-dimethyl-1-oxo-1-[[3-oxo-3-(propylamino)propyl]amino]pentan-2-yl] acetate
CID 145046693
2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]pentanamide
CID 123282459
[3-acetyloxy-4-[[3-(4-aminophenyl)sulfanyl-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate;3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoic acid
CID 19893682
ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;propane
CID 144631598
2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;sulfane
CID 130431622
[3-acetyloxy-2,2-dimethyl-4-[[3-[3-[[(Z)-octadec-9-enoyl]amino]anilino]-3-oxopropyl]amino]-4-oxobutyl] acetate
CID 67795143
3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-6-(octadec-9-enoylamino)hexanoic acid
CID 54403873
[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hepta-3,4-dienoate
CID 87899445

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] acetate?
The IUPAC name of [(3R)-3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] acetate (CID 156904721) is [(3R)-3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] acetate.
What is the SMILES notation for [(3R)-3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] acetate?
The canonical SMILES for [(3R)-3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] acetate is CC(=O)OCC(C)(C)[C@@H](OC(C)=O)C(=O)NCCC(=O)NCCS.
What is the InChIKey of [(3R)-3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] acetate?
The InChIKey is BZMADVAUGRPAMB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H26N2O6S/c1-10(18)22-9-15(3,4)13(23-11(2)19)14(21)17-6-5-12(20)16-7-8-24/h13,24H,5-9H2,1-4H3,(H,16,20)(H,17,21)/t13-/m0/s1.
What are the key properties of [(3R)-3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] acetate?
[(3R)-3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] acetate has a molecular weight of 362.45 g/mol, XLogP of 0.06, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] acetate is sourced from PubChem (CID 156904721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).