[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium

C16H25FN3O3+ — CID 9432499

IUPAC[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
SMILESCC[C@H](C)NC(=O)NC(=O)C[NH+](C)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C16H24FN3O3/c1-5-11(2)18-16(22)19-15(21)10-20(3)9-12-6-7-14(23-4)13(17)8-12/h6-8,11H,5,9-10H2,1-4H3,(H2,18,19,21,22)/p+1/t11-/m0/s1
InChIKeyCEQWQCXNGJGRCK-NSHDSACASA-O
MW326.39 g/mol
LogP0.47
Rot. Bonds7

About [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium

[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium (PubChem CID 9432499) has the molecular formula C16H25FN3O3+ and a molecular weight of 326.39 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
PubChem CID9432499
Molecular FormulaC16H25FN3O3+
Molecular Weight326.39 g/mol
Exact Mass326.19
IUPAC Name[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
SMILESCC[C@H](C)NC(=O)NC(=O)C[NH+](C)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C16H24FN3O3/c1-5-11(2)18-16(22)19-15(21)10-20(3)9-12-6-7-14(23-4)13(17)8-12/h6-8,11H,5,9-10H2,1-4H3,(H2,18,19,21,22)/p+1/t11-/m0/s1
InChIKeyCEQWQCXNGJGRCK-NSHDSACASA-O
XLogP0.47
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium with MolForge

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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]-[(4-ethylphenyl)methyl]-methylazanium
CID 8907739
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9432674
(3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 9265045
[2-(4-ethoxyanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9266861
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702748
ethyl-[2-(ethylcarbamoylamino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349287
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9432682
(3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9291603
[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9432073
[2-(2,4-dimethylanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9264991
(3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(3-phenylpropylamino)ethyl]azanium
CID 9431673

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium (CID 9432499) is [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium is CC[C@H](C)NC(=O)NC(=O)C[NH+](C)Cc1ccc(OC)c(F)c1.
What is the InChIKey of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium?
The InChIKey is CEQWQCXNGJGRCK-NSHDSACASA-O. The full InChI is InChI=1S/C16H24FN3O3/c1-5-11(2)18-16(22)19-15(21)10-20(3)9-12-6-7-14(23-4)13(17)8-12/h6-8,11H,5,9-10H2,1-4H3,(H2,18,19,21,22)/p+1/t11-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium?
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium has a molecular weight of 326.39 g/mol, XLogP of 0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 9432499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).