[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium

C22H29FN3O2+ — CID 9252911

IUPAC[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@H](C)[NH+](C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H28FN3O2/c1-5-15(2)19-8-6-7-9-20(19)25-22(28)16(3)26(4)14-21(27)24-18-12-10-17(23)11-13-18/h6-13,15-16H,5,14H2,1-4H3,(H,24,27)(H,25,28)/p+1/t15-,16+/m1/s1
InChIKeyREVQUQASBWJKGG-CVEARBPZSA-O
MW386.49 g/mol
LogP2.82
Rot. Bonds8

About [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium

[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium (PubChem CID 9252911) has the molecular formula C22H29FN3O2+ and a molecular weight of 386.49 g/mol. Its IUPAC name is [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
PubChem CID9252911
Molecular FormulaC22H29FN3O2+
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@H](C)[NH+](C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H28FN3O2/c1-5-15(2)19-8-6-7-9-20(19)25-22(28)16(3)26(4)14-21(27)24-18-12-10-17(23)11-13-18/h6-13,15-16H,5,14H2,1-4H3,(H,24,27)(H,25,28)/p+1/t15-,16+/m1/s1
InChIKeyREVQUQASBWJKGG-CVEARBPZSA-O
XLogP2.82
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222615
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9198373
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9338380
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]propanamide
CID 9252915
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 9167151
N-[2-[(2S)-butan-2-yl]phenyl]-2-(4-fluorophenyl)acetamide
CID 1122525
N-(4-fluorophenyl)-N'-(2-propan-2-ylphenyl)propanediamide
CID 108954266
[(1S)-1-(2-chlorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253058
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-fluorophenyl)sulfanylpropanamide
CID 7284399
N-[2-[(2S)-butan-2-yl]phenyl]-2-methylpropanamide
CID 959786
[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9252927
N-[2-[(2R)-butan-2-yl]phenyl]acetamide
CID 959734

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium (CID 9252911) is [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium is CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)[NH+](C)CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is REVQUQASBWJKGG-CVEARBPZSA-O. The full InChI is InChI=1S/C22H28FN3O2/c1-5-15(2)19-8-6-7-9-20(19)25-22(28)16(3)26(4)14-21(27)24-18-12-10-17(23)11-13-18/h6-13,15-16H,5,14H2,1-4H3,(H,24,27)(H,25,28)/p+1/t15-,16+/m1/s1.
What are the key properties of [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 386.49 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9252911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).