[(1R)-1-(2,4-difluorophenyl)ethyl]-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium

C13H18F2N3O2+ — CID 9368913

IUPAC[(1R)-1-(2,4-difluorophenyl)ethyl]-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
SMILESCNC(=O)NC(=O)[C@H](C)[NH2+][C@H](C)c1ccc(F)cc1F
InChIInChI=1S/C13H17F2N3O2/c1-7(10-5-4-9(14)6-11(10)15)17-8(2)12(19)18-13(20)16-3/h4-8,17H,1-3H3,(H2,16,18,19,20)/p+1/t7-,8+/m1/s1
InChIKeyBKXDULRWQFVJEY-SFYZADRCSA-O
MW286.30 g/mol
LogP0.43
Rot. Bonds4

About [(1R)-1-(2,4-difluorophenyl)ethyl]-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium

[(1R)-1-(2,4-difluorophenyl)ethyl]-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium (PubChem CID 9368913) has the molecular formula C13H18F2N3O2+ and a molecular weight of 286.30 g/mol. Its IUPAC name is [(1R)-1-(2,4-difluorophenyl)ethyl]-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(1R)-1-(2,4-difluorophenyl)ethyl]-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
PubChem CID9368913
Molecular FormulaC13H18F2N3O2+
Molecular Weight286.30 g/mol
Exact Mass286.14
IUPAC Name[(1R)-1-(2,4-difluorophenyl)ethyl]-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
SMILESCNC(=O)NC(=O)[C@H](C)[NH2+][C@H](C)c1ccc(F)cc1F
InChIInChI=1S/C13H17F2N3O2/c1-7(10-5-4-9(14)6-11(10)15)17-8(2)12(19)18-13(20)16-3/h4-8,17H,1-3H3,(H2,16,18,19,20)/p+1/t7-,8+/m1/s1
InChIKeyBKXDULRWQFVJEY-SFYZADRCSA-O
XLogP0.43
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(1R)-1-(2,4-difluorophenyl)ethyl]-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium with MolForge

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Related Compounds

[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
CID 9377226
[(2S)-1-amino-1-oxopropan-2-yl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
CID 8688014
[(1R)-1-(2,4-difluorophenyl)ethyl]-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]azanium
CID 9368994
2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-N-(methylcarbamoyl)acetamide
CID 8711015
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7951515
(1S)-1-(2,4-difluorophenyl)-1-hydroxypropan-2-one
CID 101087572
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 9368960
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]-[(1S)-1-phenylethyl]azanium
CID 9248668
2-(4-fluoro-2-methylanilino)-N-(methylcarbamoyl)propanamide
CID 43084052
3-(2,4-difluorophenyl)-2-methylbutanoic acid
CID 79729834
2-(2,4-difluorophenyl)-N,4-dimethylpentan-3-amine
CID 79298293
[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
CID 9393814

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,4-difluorophenyl)ethyl]-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium?
The IUPAC name of [(1R)-1-(2,4-difluorophenyl)ethyl]-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium (CID 9368913) is [(1R)-1-(2,4-difluorophenyl)ethyl]-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(1R)-1-(2,4-difluorophenyl)ethyl]-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(1R)-1-(2,4-difluorophenyl)ethyl]-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium is CNC(=O)NC(=O)[C@H](C)[NH2+][C@H](C)c1ccc(F)cc1F.
What is the InChIKey of [(1R)-1-(2,4-difluorophenyl)ethyl]-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium?
The InChIKey is BKXDULRWQFVJEY-SFYZADRCSA-O. The full InChI is InChI=1S/C13H17F2N3O2/c1-7(10-5-4-9(14)6-11(10)15)17-8(2)12(19)18-13(20)16-3/h4-8,17H,1-3H3,(H2,16,18,19,20)/p+1/t7-,8+/m1/s1.
What are the key properties of [(1R)-1-(2,4-difluorophenyl)ethyl]-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium?
[(1R)-1-(2,4-difluorophenyl)ethyl]-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium has a molecular weight of 286.30 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,4-difluorophenyl)ethyl]-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 9368913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).