methyl 2-[(2-cyano-2-phenylacetyl)amino]-4-methylpentanoate

C16H20N2O3 — CID 62877206

IUPACmethyl 2-[(2-cyano-2-phenylacetyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C(C#N)c1ccccc1
InChIInChI=1S/C16H20N2O3/c1-11(2)9-14(16(20)21-3)18-15(19)13(10-17)12-7-5-4-6-8-12/h4-8,11,13-14H,9H2,1-3H3,(H,18,19)
InChIKeyAXSIVRNKTZQMPV-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.00
Rot. Bonds6

About methyl 2-[(2-cyano-2-phenylacetyl)amino]-4-methylpentanoate

methyl 2-[(2-cyano-2-phenylacetyl)amino]-4-methylpentanoate (PubChem CID 62877206) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 2-[(2-cyano-2-phenylacetyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(2-cyano-2-phenylacetyl)amino]-4-methylpentanoate
PubChem CID62877206
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl 2-[(2-cyano-2-phenylacetyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C(C#N)c1ccccc1
InChIInChI=1S/C16H20N2O3/c1-11(2)9-14(16(20)21-3)18-15(19)13(10-17)12-7-5-4-6-8-12/h4-8,11,13-14H,9H2,1-3H3,(H,18,19)
InChIKeyAXSIVRNKTZQMPV-UHFFFAOYSA-N
XLogP2.00
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 ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2-cyano-2-phenylacetyl)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 (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-4-methylpentanoate
CID 104898337
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate
CID 43704276
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methyl (2R)-4-methyl-2-(phenylcarbamoylamino)pentanoate
CID 721455
2-cyano-N-ethyl-2-phenylacetamide
CID 62877347
methyl (2R)-4-methyl-2-[[(2R)-2-(3-propan-2-ylphenoxy)propanoyl]amino]pentanoate
CID 52652389
methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 159904050
2-cyano-N-(2-hydroxypropyl)-2-phenylacetamide
CID 107857146
2-cyano-N-[(2-methylpropan-2-yl)oxy]-2-phenylacetamide
CID 107857017
methyl 4-methyl-2-[(3-methyl-2-phenylbutyl)amino]pentanoate
CID 107875948
methyl (2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylpentanoate
CID 106312676

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-cyano-2-phenylacetyl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(2-cyano-2-phenylacetyl)amino]-4-methylpentanoate (CID 62877206) is methyl 2-[(2-cyano-2-phenylacetyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(2-cyano-2-phenylacetyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(2-cyano-2-phenylacetyl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)C(C#N)c1ccccc1.
What is the InChIKey of methyl 2-[(2-cyano-2-phenylacetyl)amino]-4-methylpentanoate?
The InChIKey is AXSIVRNKTZQMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11(2)9-14(16(20)21-3)18-15(19)13(10-17)12-7-5-4-6-8-12/h4-8,11,13-14H,9H2,1-3H3,(H,18,19).
What are the key properties of methyl 2-[(2-cyano-2-phenylacetyl)amino]-4-methylpentanoate?
methyl 2-[(2-cyano-2-phenylacetyl)amino]-4-methylpentanoate has a molecular weight of 288.35 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-cyano-2-phenylacetyl)amino]-4-methylpentanoate is sourced from PubChem (CID 62877206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).