cyanomethyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate

C15H18N2O3 — CID 16564591

IUPACcyanomethyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1cccc(C(=O)N[C@H](C(=O)OCC#N)C(C)C)c1
InChIInChI=1S/C15H18N2O3/c1-10(2)13(15(19)20-8-7-16)17-14(18)12-6-4-5-11(3)9-12/h4-6,9-10,13H,8H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyJUYLYKRAXVGWHM-ZDUSSCGKSA-N
MW274.32 g/mol
LogP1.82
Rot. Bonds5

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

cyanomethyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate (PubChem CID 16564591) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is cyanomethyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Namecyanomethyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
PubChem CID16564591
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Namecyanomethyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1cccc(C(=O)N[C@H](C(=O)OCC#N)C(C)C)c1
InChIInChI=1S/C15H18N2O3/c1-10(2)13(15(19)20-8-7-16)17-14(18)12-6-4-5-11(3)9-12/h4-6,9-10,13H,8H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyJUYLYKRAXVGWHM-ZDUSSCGKSA-N
XLogP1.82
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dodecyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 91730498
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 46543860
cyanomethyl 2-benzamido-3-methylpentanoate
CID 90672841
[2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 42983022
N-[1-[(3-amino-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119997662
[2-(3-acetylanilino)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 4588191
[2-oxo-2-(2-phenylethylamino)ethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55305966
3-methyl-N-(3-methylbutan-2-yl)benzamide
CID 18712138
3-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 94665537
N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 78856876
(2-amino-2-oxo-1-phenylethyl) (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 16591675
[1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 18275173

Frequently Asked Questions

What is the IUPAC name of cyanomethyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The IUPAC name of cyanomethyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate (CID 16564591) is cyanomethyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate.
What is the SMILES notation for cyanomethyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The canonical SMILES for cyanomethyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate is Cc1cccc(C(=O)N[C@H](C(=O)OCC#N)C(C)C)c1.
What is the InChIKey of cyanomethyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The InChIKey is JUYLYKRAXVGWHM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10(2)13(15(19)20-8-7-16)17-14(18)12-6-4-5-11(3)9-12/h4-6,9-10,13H,8H2,1-3H3,(H,17,18)/t13-/m0/s1.
What are the key properties of cyanomethyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
cyanomethyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate has a molecular weight of 274.32 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 16564591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).