[(2S)-1-amino-1-oxopropan-2-yl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium

C12H17FN3O2+ — CID 9223811

IUPAC[(2S)-1-amino-1-oxopropan-2-yl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[C@@H](C(N)=O)[NH+](C)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C12H16FN3O2/c1-8(12(14)18)16(2)7-11(17)15-10-5-3-4-9(13)6-10/h3-6,8H,7H2,1-2H3,(H2,14,18)(H,15,17)/p+1/t8-/m0/s1
InChIKeyORJJUFBENPIGSS-QMMMGPOBSA-O
MW254.28 g/mol
LogP-0.85
Rot. Bonds5

About [(2S)-1-amino-1-oxopropan-2-yl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium

[(2S)-1-amino-1-oxopropan-2-yl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium (PubChem CID 9223811) has the molecular formula C12H17FN3O2+ and a molecular weight of 254.28 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
PubChem CID9223811
Molecular FormulaC12H17FN3O2+
Molecular Weight254.28 g/mol
Exact Mass254.13
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[C@@H](C(N)=O)[NH+](C)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C12H16FN3O2/c1-8(12(14)18)16(2)7-11(17)15-10-5-3-4-9(13)6-10/h3-6,8H,7H2,1-2H3,(H2,14,18)(H,15,17)/p+1/t8-/m0/s1
InChIKeyORJJUFBENPIGSS-QMMMGPOBSA-O
XLogP-0.85
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S)-1-cyanoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9223815
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]azanium
CID 2448759
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl]azanium
CID 8676462
[2-(3-acetylanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250573
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium
CID 9223749
[2-(3-fluoroanilino)-2-oxoethyl]-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanium
CID 8846903
[2-(2,4-difluoroanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 2658603
(4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8908190
[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9041753
(2R)-2-amino-N-[2-(3-fluoroanilino)-2-oxoethyl]propanamide
CID 119308751
2-[[2-(3-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838270
2-[2-aminoethyl(propan-2-yl)amino]-N-(3-fluorophenyl)acetamide
CID 61351246

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium (CID 9223811) is [(2S)-1-amino-1-oxopropan-2-yl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium is C[C@@H](C(N)=O)[NH+](C)CC(=O)Nc1cccc(F)c1.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is ORJJUFBENPIGSS-QMMMGPOBSA-O. The full InChI is InChI=1S/C12H16FN3O2/c1-8(12(14)18)16(2)7-11(17)15-10-5-3-4-9(13)6-10/h3-6,8H,7H2,1-2H3,(H2,14,18)(H,15,17)/p+1/t8-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
[(2S)-1-amino-1-oxopropan-2-yl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 254.28 g/mol, XLogP of -0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9223811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).