methyl 2-[[2-(4-cyanophenyl)acetyl]amino]-4-methylpentanoate

C16H20N2O3 — CID 62403491

IUPACmethyl 2-[[2-(4-cyanophenyl)acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C16H20N2O3/c1-11(2)8-14(16(20)21-3)18-15(19)9-12-4-6-13(10-17)7-5-12/h4-7,11,14H,8-9H2,1-3H3,(H,18,19)
InChIKeyFYNOQLMLEROCLG-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.80
Rot. Bonds6

About methyl 2-[[2-(4-cyanophenyl)acetyl]amino]-4-methylpentanoate

methyl 2-[[2-(4-cyanophenyl)acetyl]amino]-4-methylpentanoate (PubChem CID 62403491) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 2-[[2-(4-cyanophenyl)acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-cyanophenyl)acetyl]amino]-4-methylpentanoate
PubChem CID62403491
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl 2-[[2-(4-cyanophenyl)acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C16H20N2O3/c1-11(2)8-14(16(20)21-3)18-15(19)9-12-4-6-13(10-17)7-5-12/h4-7,11,14H,8-9H2,1-3H3,(H,18,19)
InChIKeyFYNOQLMLEROCLG-UHFFFAOYSA-N
XLogP1.80
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[2-(4-cyanophenyl)acetyl]amino]-4-methylpentanoate 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

methyl 2-[1-(4-cyanophenyl)ethylamino]-4-methylpentanoate
CID 43689035
methyl (2S)-2-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-methylpentanoate
CID 174326365
3-[[2-(4-cyanophenyl)acetyl]amino]butanamide
CID 115664791
methyl (2R)-2-[[2-[2-(4-chlorophenyl)acetyl]oxyacetyl]amino]-4-methylpentanoate
CID 9229346
methyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate
CID 43231753
2-(4-cyanophenyl)-N-(3-ethylpentan-2-yl)acetamide
CID 55259609
methyl (2R)-4-methyl-2-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]pentanoate
CID 9404670
(2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120694771
2-(4-cyanophenyl)-N-pent-4-yn-2-ylacetamide
CID 113245290
(2R)-2-[(4-cyanophenyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 78987435
methyl 4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoate
CID 43229599
2-(4-cyanophenyl)-N-heptan-2-ylacetamide
CID 62404717

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-cyanophenyl)acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[2-(4-cyanophenyl)acetyl]amino]-4-methylpentanoate (CID 62403491) is methyl 2-[[2-(4-cyanophenyl)acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-(4-cyanophenyl)acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[2-(4-cyanophenyl)acetyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)Cc1ccc(C#N)cc1.
What is the InChIKey of methyl 2-[[2-(4-cyanophenyl)acetyl]amino]-4-methylpentanoate?
The InChIKey is FYNOQLMLEROCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11(2)8-14(16(20)21-3)18-15(19)9-12-4-6-13(10-17)7-5-12/h4-7,11,14H,8-9H2,1-3H3,(H,18,19).
What are the key properties of methyl 2-[[2-(4-cyanophenyl)acetyl]amino]-4-methylpentanoate?
methyl 2-[[2-(4-cyanophenyl)acetyl]amino]-4-methylpentanoate has a molecular weight of 288.35 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-cyanophenyl)acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 62403491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).