benzyl 4-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]butanoate

C19H27NO6 — CID 13367351

IUPACbenzyl 4-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]butanoate
SMILESCC(=O)OCC(C)(C)C(O)C(=O)NCCCC(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO6/c1-14(21)26-13-19(2,3)17(23)18(24)20-11-7-10-16(22)25-12-15-8-5-4-6-9-15/h4-6,8-9,17,23H,7,10-13H2,1-3H3,(H,20,24)
InChIKeyARHGLAPWEFIMGH-UHFFFAOYSA-N
MW365.43 g/mol
LogP1.58
Rot. Bonds10

About benzyl 4-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]butanoate

benzyl 4-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]butanoate (PubChem CID 13367351) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is benzyl 4-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]butanoate.

Molecular Properties

Compound Namebenzyl 4-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]butanoate
PubChem CID13367351
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Namebenzyl 4-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]butanoate
SMILESCC(=O)OCC(C)(C)C(O)C(=O)NCCCC(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO6/c1-14(21)26-13-19(2,3)17(23)18(24)20-11-7-10-16(22)25-12-15-8-5-4-6-9-15/h4-6,8-9,17,23H,7,10-13H2,1-3H3,(H,20,24)
InChIKeyARHGLAPWEFIMGH-UHFFFAOYSA-N
XLogP1.58
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]butanoate?
The IUPAC name of benzyl 4-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]butanoate (CID 13367351) is benzyl 4-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]butanoate.
What is the SMILES notation for benzyl 4-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]butanoate?
The canonical SMILES for benzyl 4-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]butanoate is CC(=O)OCC(C)(C)C(O)C(=O)NCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]butanoate?
The InChIKey is ARHGLAPWEFIMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6/c1-14(21)26-13-19(2,3)17(23)18(24)20-11-7-10-16(22)25-12-15-8-5-4-6-9-15/h4-6,8-9,17,23H,7,10-13H2,1-3H3,(H,20,24).
What are the key properties of benzyl 4-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]butanoate?
benzyl 4-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]butanoate has a molecular weight of 365.43 g/mol, XLogP of 1.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]butanoate is sourced from PubChem (CID 13367351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).