methyl 3-[(4-acetylbenzoyl)amino]-3-methylpentanoate

C16H21NO4 — CID 71863504

IUPACmethyl 3-[(4-acetylbenzoyl)amino]-3-methylpentanoate
SMILESCCC(C)(CC(=O)OC)NC(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C16H21NO4/c1-5-16(3,10-14(19)21-4)17-15(20)13-8-6-12(7-9-13)11(2)18/h6-9H,5,10H2,1-4H3,(H,17,20)
InChIKeyKDWWRSDIZFNIMG-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.35
Rot. Bonds6

About methyl 3-[(4-acetylbenzoyl)amino]-3-methylpentanoate

methyl 3-[(4-acetylbenzoyl)amino]-3-methylpentanoate (PubChem CID 71863504) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 3-[(4-acetylbenzoyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 3-[(4-acetylbenzoyl)amino]-3-methylpentanoate
PubChem CID71863504
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl 3-[(4-acetylbenzoyl)amino]-3-methylpentanoate
SMILESCCC(C)(CC(=O)OC)NC(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C16H21NO4/c1-5-16(3,10-14(19)21-4)17-15(20)13-8-6-12(7-9-13)11(2)18/h6-9H,5,10H2,1-4H3,(H,17,20)
InChIKeyKDWWRSDIZFNIMG-UHFFFAOYSA-N
XLogP2.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(4-acetylbenzoyl)amino]-3-methylpentanoate 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 methyl 3-[(4-acetylbenzoyl)amino]-3-methylpentanoate?
The IUPAC name of methyl 3-[(4-acetylbenzoyl)amino]-3-methylpentanoate (CID 71863504) is methyl 3-[(4-acetylbenzoyl)amino]-3-methylpentanoate.
What is the SMILES notation for methyl 3-[(4-acetylbenzoyl)amino]-3-methylpentanoate?
The canonical SMILES for methyl 3-[(4-acetylbenzoyl)amino]-3-methylpentanoate is CCC(C)(CC(=O)OC)NC(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of methyl 3-[(4-acetylbenzoyl)amino]-3-methylpentanoate?
The InChIKey is KDWWRSDIZFNIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-5-16(3,10-14(19)21-4)17-15(20)13-8-6-12(7-9-13)11(2)18/h6-9H,5,10H2,1-4H3,(H,17,20).
What are the key properties of methyl 3-[(4-acetylbenzoyl)amino]-3-methylpentanoate?
methyl 3-[(4-acetylbenzoyl)amino]-3-methylpentanoate has a molecular weight of 291.35 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-acetylbenzoyl)amino]-3-methylpentanoate is sourced from PubChem (CID 71863504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).