[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate

C22H25FN2O4 — CID 8662703

IUPAC[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)OC(=O)CNC(=O)c1cccc(F)c1
InChIInChI=1S/C22H25FN2O4/c1-4-14(2)18-10-5-6-11-19(18)25-21(27)15(3)29-20(26)13-24-22(28)16-8-7-9-17(23)12-16/h5-12,14-15H,4,13H2,1-3H3,(H,24,28)(H,25,27)/t14-,15-/m1/s1
InChIKeyWKXKYPZKZPKOTA-HUUCEWRRSA-N
MW400.45 g/mol
LogP3.64
Rot. Bonds8

About [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate

[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate (PubChem CID 8662703) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
PubChem CID8662703
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)OC(=O)CNC(=O)c1cccc(F)c1
InChIInChI=1S/C22H25FN2O4/c1-4-14(2)18-10-5-6-11-19(18)25-21(27)15(3)29-20(26)13-24-22(28)16-8-7-9-17(23)12-16/h5-12,14-15H,4,13H2,1-3H3,(H,24,28)(H,25,27)/t14-,15-/m1/s1
InChIKeyWKXKYPZKZPKOTA-HUUCEWRRSA-N
XLogP3.64
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 55318942
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612372
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)acetate
CID 8662339
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 2433202
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 55320047
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838877
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662476
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7764025
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662888
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662715
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363910
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7709454

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate?
The IUPAC name of [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate (CID 8662703) is [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate.
What is the SMILES notation for [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate?
The canonical SMILES for [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate is CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)OC(=O)CNC(=O)c1cccc(F)c1.
What is the InChIKey of [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate?
The InChIKey is WKXKYPZKZPKOTA-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-4-14(2)18-10-5-6-11-19(18)25-21(27)15(3)29-20(26)13-24-22(28)16-8-7-9-17(23)12-16/h5-12,14-15H,4,13H2,1-3H3,(H,24,28)(H,25,27)/t14-,15-/m1/s1.
What are the key properties of [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate?
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate has a molecular weight of 400.45 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate is sourced from PubChem (CID 8662703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).