[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]-methylazanium

C18H27FN3O2+ — CID 9251726

IUPAC[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]-methylazanium
SMILESC[C@@H](C(=O)NC(=O)NC1CCCCC1)[NH+](C)Cc1ccc(F)cc1
InChIInChI=1S/C18H26FN3O2/c1-13(22(2)12-14-8-10-15(19)11-9-14)17(23)21-18(24)20-16-6-4-3-5-7-16/h8-11,13,16H,3-7,12H2,1-2H3,(H2,20,21,23,24)/p+1/t13-/m0/s1
InChIKeyMBJALYOJJWYAME-ZDUSSCGKSA-O
MW336.43 g/mol
LogP1.39
Rot. Bonds5

About [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]-methylazanium

[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]-methylazanium (PubChem CID 9251726) has the molecular formula C18H27FN3O2+ and a molecular weight of 336.43 g/mol. Its IUPAC name is [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]-methylazanium
PubChem CID9251726
Molecular FormulaC18H27FN3O2+
Molecular Weight336.43 g/mol
Exact Mass336.21
IUPAC Name[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]-methylazanium
SMILESC[C@@H](C(=O)NC(=O)NC1CCCCC1)[NH+](C)Cc1ccc(F)cc1
InChIInChI=1S/C18H26FN3O2/c1-13(22(2)12-14-8-10-15(19)11-9-14)17(23)21-18(24)20-16-6-4-3-5-7-16/h8-11,13,16H,3-7,12H2,1-2H3,(H2,20,21,23,24)/p+1/t13-/m0/s1
InChIKeyMBJALYOJJWYAME-ZDUSSCGKSA-O
XLogP1.39
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]-methylazanium with MolForge

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Related Compounds

[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8798946
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9252868
(2R)-N-(cyclohexylcarbamoyl)-2-[(4-fluorophenyl)methyl-methylamino]propanamide
CID 9251729
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553461
(2R)-N-(cyclohexylcarbamoyl)-2-(4-fluorophenoxy)propanamide
CID 7817937
1-cyclohexyl-3-[1-(4-fluorophenyl)propan-2-yl]urea
CID 115588349
N-(cyclohexylcarbamoyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]propanamide
CID 46444767
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 40722371
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]azanium
CID 7406527
2-(4-chlorophenoxy)ethyl-[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-methylazanium
CID 9252222
N-(cyclohexylcarbamoyl)-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]propanamide
CID 17427442
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8793180

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]-methylazanium?
The IUPAC name of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]-methylazanium (CID 9251726) is [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]-methylazanium.
What is the SMILES notation for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]-methylazanium?
The canonical SMILES for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]-methylazanium is C[C@@H](C(=O)NC(=O)NC1CCCCC1)[NH+](C)Cc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]-methylazanium?
The InChIKey is MBJALYOJJWYAME-ZDUSSCGKSA-O. The full InChI is InChI=1S/C18H26FN3O2/c1-13(22(2)12-14-8-10-15(19)11-9-14)17(23)21-18(24)20-16-6-4-3-5-7-16/h8-11,13,16H,3-7,12H2,1-2H3,(H2,20,21,23,24)/p+1/t13-/m0/s1.
What are the key properties of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]-methylazanium?
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]-methylazanium has a molecular weight of 336.43 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]-methylazanium is sourced from PubChem (CID 9251726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).