[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium

C17H28N3O2+ — CID 8907739

IUPAC[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium
SMILESCCc1ccc(C[NH+](C)CC(=O)NC(=O)N[C@@H](C)CC)cc1
InChIInChI=1S/C17H27N3O2/c1-5-13(3)18-17(22)19-16(21)12-20(4)11-15-9-7-14(6-2)8-10-15/h7-10,13H,5-6,11-12H2,1-4H3,(H2,18,19,21,22)/p+1/t13-/m0/s1
InChIKeyUWYDSGYCLKSVFS-ZDUSSCGKSA-O
MW306.43 g/mol
LogP0.89
Rot. Bonds7

About [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium

[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium (PubChem CID 8907739) has the molecular formula C17H28N3O2+ and a molecular weight of 306.43 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium
PubChem CID8907739
Molecular FormulaC17H28N3O2+
Molecular Weight306.43 g/mol
Exact Mass306.22
IUPAC Name[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium
SMILESCCc1ccc(C[NH+](C)CC(=O)NC(=O)N[C@@H](C)CC)cc1
InChIInChI=1S/C17H27N3O2/c1-5-13(3)18-17(22)19-16(21)12-20(4)11-15-9-7-14(6-2)8-10-15/h7-10,13H,5-6,11-12H2,1-4H3,(H2,18,19,21,22)/p+1/t13-/m0/s1
InChIKeyUWYDSGYCLKSVFS-ZDUSSCGKSA-O
XLogP0.89
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8761112
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9432499
[2-(tert-butylcarbamoylamino)-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium
CID 8907562
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 9045907
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797396
[4-(difluoromethoxy)phenyl]methyl-methyl-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium
CID 9023444
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium
CID 8906036
N-[[(2S)-butan-2-yl]carbamoyl]-2-[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]acetamide
CID 8992506
methyl-(naphthalen-2-ylmethyl)-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium
CID 9261274
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9338595
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124767
[4-(difluoromethoxy)phenyl]methyl-methyl-[2-(methylcarbamoylamino)-2-oxoethyl]azanium
CID 8709316

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium?
The IUPAC name of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium (CID 8907739) is [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium?
The canonical SMILES for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium is CCc1ccc(C[NH+](C)CC(=O)NC(=O)N[C@@H](C)CC)cc1.
What is the InChIKey of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium?
The InChIKey is UWYDSGYCLKSVFS-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H27N3O2/c1-5-13(3)18-17(22)19-16(21)12-20(4)11-15-9-7-14(6-2)8-10-15/h7-10,13H,5-6,11-12H2,1-4H3,(H2,18,19,21,22)/p+1/t13-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium?
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium has a molecular weight of 306.43 g/mol, XLogP of 0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium is sourced from PubChem (CID 8907739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).