benzyl 4-amino-2,2,4-trimethyl-3-oxohexanoate

C16H23NO3 — CID 170127579

IUPACbenzyl 4-amino-2,2,4-trimethyl-3-oxohexanoate
SMILESCCC(C)(N)C(=O)C(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO3/c1-5-16(4,17)13(18)15(2,3)14(19)20-11-12-9-7-6-8-10-12/h6-10H,5,11,17H2,1-4H3
InChIKeyHIZBRQXEKOGXEB-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.45
Rot. Bonds6

About benzyl 4-amino-2,2,4-trimethyl-3-oxohexanoate

benzyl 4-amino-2,2,4-trimethyl-3-oxohexanoate (PubChem CID 170127579) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is benzyl 4-amino-2,2,4-trimethyl-3-oxohexanoate.

Molecular Properties

Compound Namebenzyl 4-amino-2,2,4-trimethyl-3-oxohexanoate
PubChem CID170127579
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namebenzyl 4-amino-2,2,4-trimethyl-3-oxohexanoate
SMILESCCC(C)(N)C(=O)C(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO3/c1-5-16(4,17)13(18)15(2,3)14(19)20-11-12-9-7-6-8-10-12/h6-10H,5,11,17H2,1-4H3
InChIKeyHIZBRQXEKOGXEB-UHFFFAOYSA-N
XLogP2.45
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzyl 4-amino-2,2,4-trimethyl-3-oxohexanoate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-amino-2-methylpentanoate
CID 61276990
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate
CID 134573796
1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate
CID 101047093
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
benzyl (2S)-2-hydroxy-2-phenylbutanoate
CID 155930279
(3-methoxyphenyl)methyl 2-amino-2-methylbutanoate
CID 79798508
benzyl 2,2-diethyl-3-hydroxybutanoate
CID 172821532
3-O-benzyl 1-O-(2,2-dimethylpropanoyl) 2-amino-2-methylpropanedioate
CID 151857946
benzyl 7-hydroxy-2,2-dimethyl-3-oxoheptanoate
CID 10265564

Frequently Asked Questions

What is the IUPAC name of benzyl 4-amino-2,2,4-trimethyl-3-oxohexanoate?
The IUPAC name of benzyl 4-amino-2,2,4-trimethyl-3-oxohexanoate (CID 170127579) is benzyl 4-amino-2,2,4-trimethyl-3-oxohexanoate.
What is the SMILES notation for benzyl 4-amino-2,2,4-trimethyl-3-oxohexanoate?
The canonical SMILES for benzyl 4-amino-2,2,4-trimethyl-3-oxohexanoate is CCC(C)(N)C(=O)C(C)(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-amino-2,2,4-trimethyl-3-oxohexanoate?
The InChIKey is HIZBRQXEKOGXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-5-16(4,17)13(18)15(2,3)14(19)20-11-12-9-7-6-8-10-12/h6-10H,5,11,17H2,1-4H3.
What are the key properties of benzyl 4-amino-2,2,4-trimethyl-3-oxohexanoate?
benzyl 4-amino-2,2,4-trimethyl-3-oxohexanoate has a molecular weight of 277.36 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-amino-2,2,4-trimethyl-3-oxohexanoate is sourced from PubChem (CID 170127579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).