benzyl 6-acetamido-3-amino-3-methylhexanoate

C16H24N2O3 — CID 67257535

IUPACbenzyl 6-acetamido-3-amino-3-methylhexanoate
SMILESCC(=O)NCCCC(C)(N)CC(=O)OCc1ccccc1
InChIInChI=1S/C16H24N2O3/c1-13(19)18-10-6-9-16(2,17)11-15(20)21-12-14-7-4-3-5-8-14/h3-5,7-8H,6,9-12,17H2,1-2H3,(H,18,19)
InChIKeyXZVMJXUVIYQGQJ-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.75
Rot. Bonds8

About benzyl 6-acetamido-3-amino-3-methylhexanoate

benzyl 6-acetamido-3-amino-3-methylhexanoate (PubChem CID 67257535) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is benzyl 6-acetamido-3-amino-3-methylhexanoate.

Molecular Properties

Compound Namebenzyl 6-acetamido-3-amino-3-methylhexanoate
PubChem CID67257535
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namebenzyl 6-acetamido-3-amino-3-methylhexanoate
SMILESCC(=O)NCCCC(C)(N)CC(=O)OCc1ccccc1
InChIInChI=1S/C16H24N2O3/c1-13(19)18-10-6-9-16(2,17)11-15(20)21-12-14-7-4-3-5-8-14/h3-5,7-8H,6,9-12,17H2,1-2H3,(H,18,19)
InChIKeyXZVMJXUVIYQGQJ-UHFFFAOYSA-N
XLogP1.75
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-acetamido-3-amino-3-methylhexanoate?
The IUPAC name of benzyl 6-acetamido-3-amino-3-methylhexanoate (CID 67257535) is benzyl 6-acetamido-3-amino-3-methylhexanoate.
What is the SMILES notation for benzyl 6-acetamido-3-amino-3-methylhexanoate?
The canonical SMILES for benzyl 6-acetamido-3-amino-3-methylhexanoate is CC(=O)NCCCC(C)(N)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-acetamido-3-amino-3-methylhexanoate?
The InChIKey is XZVMJXUVIYQGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-13(19)18-10-6-9-16(2,17)11-15(20)21-12-14-7-4-3-5-8-14/h3-5,7-8H,6,9-12,17H2,1-2H3,(H,18,19).
What are the key properties of benzyl 6-acetamido-3-amino-3-methylhexanoate?
benzyl 6-acetamido-3-amino-3-methylhexanoate has a molecular weight of 292.38 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-acetamido-3-amino-3-methylhexanoate is sourced from PubChem (CID 67257535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).