[(3R)-3-acetyloxy-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate

C17H28N2O7S — CID 156904694

IUPAC[(3R)-3-acetyloxy-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate
SMILESCC(=O)OCC(C)(C)[C@@H](OC(C)=O)C(=O)NCCC(=O)NCCSC(C)=O
InChIInChI=1S/C17H28N2O7S/c1-11(20)25-10-17(4,5)15(26-12(2)21)16(24)19-7-6-14(23)18-8-9-27-13(3)22/h15H,6-10H2,1-5H3,(H,18,23)(H,19,24)/t15-/m0/s1
InChIKeyKLFJRLUYKKDJCZ-HNNXBMFYSA-N
MW404.49 g/mol
LogP0.41
Rot. Bonds11

About [(3R)-3-acetyloxy-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate

[(3R)-3-acetyloxy-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate (PubChem CID 156904694) has the molecular formula C17H28N2O7S and a molecular weight of 404.49 g/mol. Its IUPAC name is [(3R)-3-acetyloxy-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate.

Molecular Properties

Compound Name[(3R)-3-acetyloxy-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate
PubChem CID156904694
Molecular FormulaC17H28N2O7S
Molecular Weight404.49 g/mol
Exact Mass404.16
IUPAC Name[(3R)-3-acetyloxy-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate
SMILESCC(=O)OCC(C)(C)[C@@H](OC(C)=O)C(=O)NCCC(=O)NCCSC(C)=O
InChIInChI=1S/C17H28N2O7S/c1-11(20)25-10-17(4,5)15(26-12(2)21)16(24)19-7-6-14(23)18-8-9-27-13(3)22/h15H,6-10H2,1-5H3,(H,18,23)(H,19,24)/t15-/m0/s1
InChIKeyKLFJRLUYKKDJCZ-HNNXBMFYSA-N
XLogP0.41
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R)-3-acetyloxy-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] acetate
CID 130382457
[(3R)-3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] acetate
CID 156904721
[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
(E)-4-[2-[3-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoic acid
CID 146598319
[3,3-dimethyl-1-oxo-1-[[3-oxo-3-(propylamino)propyl]amino]pentan-2-yl] acetate
CID 145046693
methyl (E)-4-[2-[3-[[(2R)-4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoate
CID 156904698
[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
[(2R)-1-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate
CID 74763348
3-O-[3-(4-methoxy-4-oxobutanoyl)oxy-4-[[3-[[3-(3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-methyl 2-methylpropanedioate
CID 146598193
[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

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-acetyloxy-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate?
The IUPAC name of [(3R)-3-acetyloxy-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate (CID 156904694) is [(3R)-3-acetyloxy-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate.
What is the SMILES notation for [(3R)-3-acetyloxy-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate?
The canonical SMILES for [(3R)-3-acetyloxy-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate is CC(=O)OCC(C)(C)[C@@H](OC(C)=O)C(=O)NCCC(=O)NCCSC(C)=O.
What is the InChIKey of [(3R)-3-acetyloxy-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate?
The InChIKey is KLFJRLUYKKDJCZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H28N2O7S/c1-11(20)25-10-17(4,5)15(26-12(2)21)16(24)19-7-6-14(23)18-8-9-27-13(3)22/h15H,6-10H2,1-5H3,(H,18,23)(H,19,24)/t15-/m0/s1.
What are the key properties of [(3R)-3-acetyloxy-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate?
[(3R)-3-acetyloxy-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate has a molecular weight of 404.49 g/mol, XLogP of 0.41, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-acetyloxy-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate is sourced from PubChem (CID 156904694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).