[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(difluoromethoxy)benzoate

C21H23F2NO4 — CID 7290998

IUPAC[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(difluoromethoxy)benzoate
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@H](C)OC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H23F2NO4/c1-14(8-9-16-6-4-3-5-7-16)24-19(25)15(2)27-20(26)17-10-12-18(13-11-17)28-21(22)23/h3-7,10-15,21H,8-9H2,1-2H3,(H,24,25)/t14-,15+/m1/s1
InChIKeyFCWDWXXSXPXMKP-CABCVRRESA-N
MW391.41 g/mol
LogP3.97
Rot. Bonds9

About [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(difluoromethoxy)benzoate

[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(difluoromethoxy)benzoate (PubChem CID 7290998) has the molecular formula C21H23F2NO4 and a molecular weight of 391.41 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(difluoromethoxy)benzoate
PubChem CID7290998
Molecular FormulaC21H23F2NO4
Molecular Weight391.41 g/mol
Exact Mass391.16
IUPAC Name[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(difluoromethoxy)benzoate
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@H](C)OC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H23F2NO4/c1-14(8-9-16-6-4-3-5-7-16)24-19(25)15(2)27-20(26)17-10-12-18(13-11-17)28-21(22)23/h3-7,10-15,21H,8-9H2,1-2H3,(H,24,25)/t14-,15+/m1/s1
InChIKeyFCWDWXXSXPXMKP-CABCVRRESA-N
XLogP3.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(difluoromethoxy)benzoate with MolForge

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Related Compounds

[(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
methyl 4-[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl]oxybenzoate
CID 7542209
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(trifluoromethyl)benzoate
CID 7859898
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-acetamidobenzoate
CID 7654238
4-[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl]oxybenzamide
CID 31017501
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3,5-dichlorobenzoate
CID 7724228
(2R)-2-phenoxy-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 807864
[1-(dibenzylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 18274566
[(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] 3-methylbenzoate
CID 7382064
(2R)-2-(4-bromophenoxy)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 26218057

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(difluoromethoxy)benzoate?
The IUPAC name of [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(difluoromethoxy)benzoate (CID 7290998) is [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(difluoromethoxy)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(difluoromethoxy)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(difluoromethoxy)benzoate is C[C@H](CCc1ccccc1)NC(=O)[C@H](C)OC(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(difluoromethoxy)benzoate?
The InChIKey is FCWDWXXSXPXMKP-CABCVRRESA-N. The full InChI is InChI=1S/C21H23F2NO4/c1-14(8-9-16-6-4-3-5-7-16)24-19(25)15(2)27-20(26)17-10-12-18(13-11-17)28-21(22)23/h3-7,10-15,21H,8-9H2,1-2H3,(H,24,25)/t14-,15+/m1/s1.
What are the key properties of [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(difluoromethoxy)benzoate?
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(difluoromethoxy)benzoate has a molecular weight of 391.41 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 7290998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).