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

C16H28N2O6 — CID 130382457

IUPAC[3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] acetate
SMILESCCCNC(=O)CCNC(=O)C(OC(C)=O)C(C)(C)COC(C)=O
InChIInChI=1S/C16H28N2O6/c1-6-8-17-13(21)7-9-18-15(22)14(24-12(3)20)16(4,5)10-23-11(2)19/h14H,6-10H2,1-5H3,(H,17,21)(H,18,22)
InChIKeyPWMRUUILIBIQFH-UHFFFAOYSA-N
MW344.41 g/mol
LogP0.54
Rot. Bonds10

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

[3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] acetate (PubChem CID 130382457) has the molecular formula C16H28N2O6 and a molecular weight of 344.41 g/mol. Its IUPAC name is [3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] acetate
PubChem CID130382457
Molecular FormulaC16H28N2O6
Molecular Weight344.41 g/mol
Exact Mass344.19
IUPAC Name[3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] acetate
SMILESCCCNC(=O)CCNC(=O)C(OC(C)=O)C(C)(C)COC(C)=O
InChIInChI=1S/C16H28N2O6/c1-6-8-17-13(21)7-9-18-15(22)14(24-12(3)20)16(4,5)10-23-11(2)19/h14H,6-10H2,1-5H3,(H,17,21)(H,18,22)
InChIKeyPWMRUUILIBIQFH-UHFFFAOYSA-N
XLogP0.54
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[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-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] acetate
CID 156904721
[3,3-dimethyl-1-oxo-1-[[3-oxo-3-(propylamino)propyl]amino]pentan-2-yl] acetate
CID 145046693
[(3R)-3-acetyloxy-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate
CID 156904694
[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
[4-[3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl] octadec-9-enoate
CID 54101696
[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
[(3R)-4-[(3-amino-3-oxopropyl)amino]-3-butanoyloxy-2,2-dimethyl-4-oxobutyl] butanoate
CID 137356920
2-amino-3,3-dimethyl-N-[3-oxo-3-(propylamino)propyl]butanamide
CID 76927682
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(propylamino)propyl]butanamide
CID 25171583

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] acetate?
The IUPAC name of [3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] acetate (CID 130382457) is [3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] acetate.
What is the SMILES notation for [3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] acetate?
The canonical SMILES for [3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] acetate is CCCNC(=O)CCNC(=O)C(OC(C)=O)C(C)(C)COC(C)=O.
What is the InChIKey of [3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] acetate?
The InChIKey is PWMRUUILIBIQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O6/c1-6-8-17-13(21)7-9-18-15(22)14(24-12(3)20)16(4,5)10-23-11(2)19/h14H,6-10H2,1-5H3,(H,17,21)(H,18,22).
What are the key properties of [3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] acetate?
[3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] acetate has a molecular weight of 344.41 g/mol, XLogP of 0.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] acetate is sourced from PubChem (CID 130382457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).