3-[[(2R)-2,4-diacetyloxy-3,3-dimethylbutanoyl]amino]propyl acetate

C15H25NO7 — CID 11681493

IUPAC3-[[(2R)-2,4-diacetyloxy-3,3-dimethylbutanoyl]amino]propyl acetate
SMILESCC(=O)OCCCNC(=O)[C@H](OC(C)=O)C(C)(C)COC(C)=O
InChIInChI=1S/C15H25NO7/c1-10(17)21-8-6-7-16-14(20)13(23-12(3)19)15(4,5)9-22-11(2)18/h13H,6-9H2,1-5H3,(H,16,20)/t13-/m0/s1
InChIKeyIFYVAPPYWOMVDP-ZDUSSCGKSA-N
MW331.37 g/mol
LogP0.58
Rot. Bonds9

About 3-[[(2R)-2,4-diacetyloxy-3,3-dimethylbutanoyl]amino]propyl acetate

3-[[(2R)-2,4-diacetyloxy-3,3-dimethylbutanoyl]amino]propyl acetate (PubChem CID 11681493) has the molecular formula C15H25NO7 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[[(2R)-2,4-diacetyloxy-3,3-dimethylbutanoyl]amino]propyl acetate.

Molecular Properties

Compound Name3-[[(2R)-2,4-diacetyloxy-3,3-dimethylbutanoyl]amino]propyl acetate
PubChem CID11681493
Molecular FormulaC15H25NO7
Molecular Weight331.37 g/mol
Exact Mass331.16
IUPAC Name3-[[(2R)-2,4-diacetyloxy-3,3-dimethylbutanoyl]amino]propyl acetate
SMILESCC(=O)OCCCNC(=O)[C@H](OC(C)=O)C(C)(C)COC(C)=O
InChIInChI=1S/C15H25NO7/c1-10(17)21-8-6-7-16-14(20)13(23-12(3)19)15(4,5)9-22-11(2)18/h13H,6-9H2,1-5H3,(H,16,20)/t13-/m0/s1
InChIKeyIFYVAPPYWOMVDP-ZDUSSCGKSA-N
XLogP0.58
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[(2R)-2,4-diacetyloxy-3,3-dimethylbutanoyl]amino]propyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2,4-diacetyloxy-3,3-dimethylbutanoyl]amino]propyl acetate?
The IUPAC name of 3-[[(2R)-2,4-diacetyloxy-3,3-dimethylbutanoyl]amino]propyl acetate (CID 11681493) is 3-[[(2R)-2,4-diacetyloxy-3,3-dimethylbutanoyl]amino]propyl acetate.
What is the SMILES notation for 3-[[(2R)-2,4-diacetyloxy-3,3-dimethylbutanoyl]amino]propyl acetate?
The canonical SMILES for 3-[[(2R)-2,4-diacetyloxy-3,3-dimethylbutanoyl]amino]propyl acetate is CC(=O)OCCCNC(=O)[C@H](OC(C)=O)C(C)(C)COC(C)=O.
What is the InChIKey of 3-[[(2R)-2,4-diacetyloxy-3,3-dimethylbutanoyl]amino]propyl acetate?
The InChIKey is IFYVAPPYWOMVDP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H25NO7/c1-10(17)21-8-6-7-16-14(20)13(23-12(3)19)15(4,5)9-22-11(2)18/h13H,6-9H2,1-5H3,(H,16,20)/t13-/m0/s1.
What are the key properties of 3-[[(2R)-2,4-diacetyloxy-3,3-dimethylbutanoyl]amino]propyl acetate?
3-[[(2R)-2,4-diacetyloxy-3,3-dimethylbutanoyl]amino]propyl acetate has a molecular weight of 331.37 g/mol, XLogP of 0.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2,4-diacetyloxy-3,3-dimethylbutanoyl]amino]propyl acetate is sourced from PubChem (CID 11681493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).