cyanomethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate

C15H18N2O3 — CID 42903357

IUPACcyanomethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)C(NC(=O)Cc1ccccc1)C(=O)OCC#N
InChIInChI=1S/C15H18N2O3/c1-11(2)14(15(19)20-9-8-16)17-13(18)10-12-6-4-3-5-7-12/h3-7,11,14H,9-10H2,1-2H3,(H,17,18)
InChIKeyLMLUTNMAGCNAQS-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.44
Rot. Bonds6

About cyanomethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate

cyanomethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 42903357) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is cyanomethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

Compound Namecyanomethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
PubChem CID42903357
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Namecyanomethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)C(NC(=O)Cc1ccccc1)C(=O)OCC#N
InChIInChI=1S/C15H18N2O3/c1-11(2)14(15(19)20-9-8-16)17-13(18)10-12-6-4-3-5-7-12/h3-7,11,14H,9-10H2,1-2H3,(H,17,18)
InChIKeyLMLUTNMAGCNAQS-UHFFFAOYSA-N
XLogP1.44
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 ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
[2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573092
(4-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848053
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573103
(4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 78765354
(3-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573218
(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848347
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 18272552
N-(1-cyanopropan-2-yl)-2-phenylacetamide
CID 55211217
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848337
(4-acetamidophenyl) 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 51152582
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848214

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The IUPAC name of cyanomethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate (CID 42903357) is cyanomethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate.
What is the SMILES notation for cyanomethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The canonical SMILES for cyanomethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate is CC(C)C(NC(=O)Cc1ccccc1)C(=O)OCC#N.
What is the InChIKey of cyanomethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The InChIKey is LMLUTNMAGCNAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-11(2)14(15(19)20-9-8-16)17-13(18)10-12-6-4-3-5-7-12/h3-7,11,14H,9-10H2,1-2H3,(H,17,18).
What are the key properties of cyanomethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate?
cyanomethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 274.32 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 42903357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).