[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3,5-dichlorobenzoate

C20H21Cl2NO3 — CID 7724228

IUPAC[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3,5-dichlorobenzoate
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@@H](C)OC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H21Cl2NO3/c1-13(8-9-15-6-4-3-5-7-15)23-19(24)14(2)26-20(25)16-10-17(21)12-18(22)11-16/h3-7,10-14H,8-9H2,1-2H3,(H,23,24)/t13-,14-/m1/s1
InChIKeyVQIBHLXXGBLFTE-ZIAGYGMSSA-N
MW394.30 g/mol
LogP4.68
Rot. Bonds7

About [(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3,5-dichlorobenzoate

[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3,5-dichlorobenzoate (PubChem CID 7724228) has the molecular formula C20H21Cl2NO3 and a molecular weight of 394.30 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3,5-dichlorobenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3,5-dichlorobenzoate
PubChem CID7724228
Molecular FormulaC20H21Cl2NO3
Molecular Weight394.30 g/mol
Exact Mass393.09
IUPAC Name[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3,5-dichlorobenzoate
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@@H](C)OC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H21Cl2NO3/c1-13(8-9-15-6-4-3-5-7-15)23-19(24)14(2)26-20(25)16-10-17(21)12-18(22)11-16/h3-7,10-14H,8-9H2,1-2H3,(H,23,24)/t13-,14-/m1/s1
InChIKeyVQIBHLXXGBLFTE-ZIAGYGMSSA-N
XLogP4.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3,5-dichlorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2,5-dichlorobenzoate
CID 7723210
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate
CID 7382064
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate
CID 7382067
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-chloro-2-hydroxybenzoate
CID 7500079
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-acetamidobenzoate
CID 7654238
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(difluoromethoxy)benzoate
CID 7290998
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-propan-2-yloxybenzoate
CID 7210472
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-propan-2-yloxybenzoate
CID 7210474
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 7382593
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(trifluoromethyl)benzoate
CID 7859898
[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-chloro-6-fluorobenzoate
CID 7504114

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3,5-dichlorobenzoate?
The IUPAC name of [(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3,5-dichlorobenzoate (CID 7724228) is [(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3,5-dichlorobenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3,5-dichlorobenzoate?
The canonical SMILES for [(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3,5-dichlorobenzoate is C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)OC(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of [(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3,5-dichlorobenzoate?
The InChIKey is VQIBHLXXGBLFTE-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H21Cl2NO3/c1-13(8-9-15-6-4-3-5-7-15)23-19(24)14(2)26-20(25)16-10-17(21)12-18(22)11-16/h3-7,10-14H,8-9H2,1-2H3,(H,23,24)/t13-,14-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3,5-dichlorobenzoate?
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3,5-dichlorobenzoate has a molecular weight of 394.30 g/mol, XLogP of 4.68, 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] 3,5-dichlorobenzoate is sourced from PubChem (CID 7724228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).