ethyl N-[(2S)-1-[(3-cyanobenzoyl)amino]-4-methylpentan-2-yl]carbamate

C17H23N3O3 — CID 38931311

IUPACethyl N-[(2S)-1-[(3-cyanobenzoyl)amino]-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](CNC(=O)c1cccc(C#N)c1)CC(C)C
InChIInChI=1S/C17H23N3O3/c1-4-23-17(22)20-15(8-12(2)3)11-19-16(21)14-7-5-6-13(9-14)10-18/h5-7,9,12,15H,4,8,11H2,1-3H3,(H,19,21)(H,20,22)/t15-/m0/s1
InChIKeyVIMLSDCHVZUHFQ-HNNXBMFYSA-N
MW317.39 g/mol
LogP2.45
Rot. Bonds7

About ethyl N-[(2S)-1-[(3-cyanobenzoyl)amino]-4-methylpentan-2-yl]carbamate

ethyl N-[(2S)-1-[(3-cyanobenzoyl)amino]-4-methylpentan-2-yl]carbamate (PubChem CID 38931311) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl N-[(2S)-1-[(3-cyanobenzoyl)amino]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2S)-1-[(3-cyanobenzoyl)amino]-4-methylpentan-2-yl]carbamate
PubChem CID38931311
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Nameethyl N-[(2S)-1-[(3-cyanobenzoyl)amino]-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](CNC(=O)c1cccc(C#N)c1)CC(C)C
InChIInChI=1S/C17H23N3O3/c1-4-23-17(22)20-15(8-12(2)3)11-19-16(21)14-7-5-6-13(9-14)10-18/h5-7,9,12,15H,4,8,11H2,1-3H3,(H,19,21)(H,20,22)/t15-/m0/s1
InChIKeyVIMLSDCHVZUHFQ-HNNXBMFYSA-N
XLogP2.45
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-(2-ethoxypropyl)benzamide
CID 113241599
ethyl N-[(2S)-1-[(4-fluorobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 38929597
3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102906072
N-(2-bromopropyl)-3-cyanobenzamide
CID 114308516
3-cyano-N-(2-ethoxyethyl)benzamide
CID 43591437
ethyl N-[(2R)-4-methyl-1-(pyrimidine-2-carbonylamino)pentan-2-yl]carbamate
CID 95352835
ethyl N-[4-methyl-1-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]pentan-2-yl]carbamate
CID 55654786
ethyl N-[1-[[3-(diethylsulfamoyl)-4-methylbenzoyl]amino]-4-methylpentan-2-yl]carbamate
CID 46432510
ethyl N-[1-[(2-bromobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 42959669
ethyl N-[4-methyl-1-[[4-(methylsulfamoyl)benzoyl]amino]pentan-2-yl]carbamate
CID 46432540
ethyl N-[4-methyl-1-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]pentan-2-yl]carbamate
CID 55683272
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2S)-1-[(3-cyanobenzoyl)amino]-4-methylpentan-2-yl]carbamate?
The IUPAC name of ethyl N-[(2S)-1-[(3-cyanobenzoyl)amino]-4-methylpentan-2-yl]carbamate (CID 38931311) is ethyl N-[(2S)-1-[(3-cyanobenzoyl)amino]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(2S)-1-[(3-cyanobenzoyl)amino]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[(2S)-1-[(3-cyanobenzoyl)amino]-4-methylpentan-2-yl]carbamate is CCOC(=O)N[C@H](CNC(=O)c1cccc(C#N)c1)CC(C)C.
What is the InChIKey of ethyl N-[(2S)-1-[(3-cyanobenzoyl)amino]-4-methylpentan-2-yl]carbamate?
The InChIKey is VIMLSDCHVZUHFQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-4-23-17(22)20-15(8-12(2)3)11-19-16(21)14-7-5-6-13(9-14)10-18/h5-7,9,12,15H,4,8,11H2,1-3H3,(H,19,21)(H,20,22)/t15-/m0/s1.
What are the key properties of ethyl N-[(2S)-1-[(3-cyanobenzoyl)amino]-4-methylpentan-2-yl]carbamate?
ethyl N-[(2S)-1-[(3-cyanobenzoyl)amino]-4-methylpentan-2-yl]carbamate has a molecular weight of 317.39 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2S)-1-[(3-cyanobenzoyl)amino]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 38931311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).