[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-4,5-difluorobenzoate

C20H20ClF2NO3 — CID 7382593

IUPAC[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-4,5-difluorobenzoate
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@@H](C)OC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C20H20ClF2NO3/c1-12(8-9-14-6-4-3-5-7-14)24-19(25)13(2)27-20(26)15-10-17(22)18(23)11-16(15)21/h3-7,10-13H,8-9H2,1-2H3,(H,24,25)/t12-,13-/m1/s1
InChIKeyYZAPBIJUFLDMNZ-CHWSQXEVSA-N
MW395.83 g/mol
LogP4.30
Rot. Bonds7

About [(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-4,5-difluorobenzoate

[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-4,5-difluorobenzoate (PubChem CID 7382593) has the molecular formula C20H20ClF2NO3 and a molecular weight of 395.83 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-4,5-difluorobenzoate
PubChem CID7382593
Molecular FormulaC20H20ClF2NO3
Molecular Weight395.83 g/mol
Exact Mass395.11
IUPAC Name[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-4,5-difluorobenzoate
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@@H](C)OC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C20H20ClF2NO3/c1-12(8-9-14-6-4-3-5-7-14)24-19(25)13(2)27-20(26)15-10-17(22)18(23)11-16(15)21/h3-7,10-13H,8-9H2,1-2H3,(H,24,25)/t12-,13-/m1/s1
InChIKeyYZAPBIJUFLDMNZ-CHWSQXEVSA-N
XLogP4.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.83
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2,5-dichlorobenzoate
CID 7723210
2-chloro-4,5-difluoro-N-(4-phenylbutan-2-yl)benzamide
CID 3527786
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-6-fluorobenzoate
CID 7504114
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-chloro-2-hydroxybenzoate
CID 7500079
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3,5-dichlorobenzoate
CID 7724228
[1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl] 4-chloro-2-nitrobenzoate
CID 16958940
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-benzylbenzoate
CID 7809515
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 7844475
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8958752
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 7766836
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468190
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 2565873

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-4,5-difluorobenzoate (CID 7382593) is [(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-4,5-difluorobenzoate is C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)OC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of [(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is YZAPBIJUFLDMNZ-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H20ClF2NO3/c1-12(8-9-14-6-4-3-5-7-14)24-19(25)13(2)27-20(26)15-10-17(22)18(23)11-16(15)21/h3-7,10-13H,8-9H2,1-2H3,(H,24,25)/t12-,13-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-4,5-difluorobenzoate?
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 395.83 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 7382593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).