cyanomethyl 2-benzamido-3-methylpentanoate

C15H18N2O3 — CID 90672841

IUPACcyanomethyl 2-benzamido-3-methylpentanoate
SMILESCCC(C)C(NC(=O)c1ccccc1)C(=O)OCC#N
InChIInChI=1S/C15H18N2O3/c1-3-11(2)13(15(19)20-10-9-16)17-14(18)12-7-5-4-6-8-12/h4-8,11,13H,3,10H2,1-2H3,(H,17,18)
InChIKeyWMERLGNSWALBJL-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.90
Rot. Bonds6

About cyanomethyl 2-benzamido-3-methylpentanoate

cyanomethyl 2-benzamido-3-methylpentanoate (PubChem CID 90672841) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is cyanomethyl 2-benzamido-3-methylpentanoate.

Molecular Properties

Compound Namecyanomethyl 2-benzamido-3-methylpentanoate
PubChem CID90672841
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Namecyanomethyl 2-benzamido-3-methylpentanoate
SMILESCCC(C)C(NC(=O)c1ccccc1)C(=O)OCC#N
InChIInChI=1S/C15H18N2O3/c1-3-11(2)13(15(19)20-10-9-16)17-14(18)12-7-5-4-6-8-12/h4-8,11,13H,3,10H2,1-2H3,(H,17,18)
InChIKeyWMERLGNSWALBJL-UHFFFAOYSA-N
XLogP1.90
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cyanomethyl 2-benzamido-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

Related Compounds

methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
cyanomethyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 16564591
N-[1-[[(2S)-1-aminopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 120507870
ethyl (2R,3S)-2-[[(3R)-3-benzamidobutanoyl]amino]-3-methylpentanoate
CID 95782351
1-hydroxypropan-2-yl 2-benzamido-3,5-dimethylheptanoate
CID 123532457
N-[(2S)-3-methyl-1-oxo-1-[[(2R)-pentan-2-yl]amino]pentan-2-yl]benzamide
CID 173102117
2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoic acid
CID 119211907
cyanomethyl (3R)-3-benzamido-3-phenylpropanoate
CID 7214927
cyanomethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42903357
N-[1-[(2-amino-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 119528058
N-(1-amino-3-methyl-1-oxopentan-2-yl)-3-phenoxybenzamide
CID 78773277
(5-fluoro-2-methoxyphenyl)methyl 2-benzamido-3-methylpentanoate
CID 42898534

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-benzamido-3-methylpentanoate?
The IUPAC name of cyanomethyl 2-benzamido-3-methylpentanoate (CID 90672841) is cyanomethyl 2-benzamido-3-methylpentanoate.
What is the SMILES notation for cyanomethyl 2-benzamido-3-methylpentanoate?
The canonical SMILES for cyanomethyl 2-benzamido-3-methylpentanoate is CCC(C)C(NC(=O)c1ccccc1)C(=O)OCC#N.
What is the InChIKey of cyanomethyl 2-benzamido-3-methylpentanoate?
The InChIKey is WMERLGNSWALBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-11(2)13(15(19)20-10-9-16)17-14(18)12-7-5-4-6-8-12/h4-8,11,13H,3,10H2,1-2H3,(H,17,18).
What are the key properties of cyanomethyl 2-benzamido-3-methylpentanoate?
cyanomethyl 2-benzamido-3-methylpentanoate has a molecular weight of 274.32 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-benzamido-3-methylpentanoate is sourced from PubChem (CID 90672841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).