[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium

C24H25F2N2O2+ — CID 8774591

IUPAC[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium
SMILESC[C@H]([NH2+][C@H](c1ccccc1)c1ccc(OC(F)F)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C24H24F2N2O2/c1-17(23(29)27-16-18-8-4-2-5-9-18)28-22(19-10-6-3-7-11-19)20-12-14-21(15-13-20)30-24(25)26/h2-15,17,22,24,28H,16H2,1H3,(H,27,29)/p+1/t17-,22+/m0/s1
InChIKeyBTEYSJRLFHWHPB-HTAPYJJXSA-O
MW411.47 g/mol
LogP3.65
Rot. Bonds9

About [(2S)-1-(benzylamino)-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium

[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium (PubChem CID 8774591) has the molecular formula C24H25F2N2O2+ and a molecular weight of 411.47 g/mol. Its IUPAC name is [(2S)-1-(benzylamino)-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium.

Molecular Properties

Compound Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium
PubChem CID8774591
Molecular FormulaC24H25F2N2O2+
Molecular Weight411.47 g/mol
Exact Mass411.19
IUPAC Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium
SMILESC[C@H]([NH2+][C@H](c1ccccc1)c1ccc(OC(F)F)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C24H24F2N2O2/c1-17(23(29)27-16-18-8-4-2-5-9-18)28-22(19-10-6-3-7-11-19)20-12-14-21(15-13-20)30-24(25)26/h2-15,17,22,24,28H,16H2,1H3,(H,27,29)/p+1/t17-,22+/m0/s1
InChIKeyBTEYSJRLFHWHPB-HTAPYJJXSA-O
XLogP3.65
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(2S)-1-(benzylamino)-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium with MolForge

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Related Compounds

[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]azanium
CID 8830727
[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]azanium
CID 8830749
[(2S)-1-anilino-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium
CID 8720414
[(2R)-1-anilino-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium
CID 8720416
benzhydryl-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]azanium
CID 9445898
(2S)-N-benzyl-2-(4-propan-2-ylphenoxy)propanamide
CID 9239248
N-benzyl-2-(4-methoxyphenyl)propanamide
CID 102432443
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996609
[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]azanium
CID 8830957
(2R)-2-amino-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbutanamide
CID 79012907
[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 8640864
N-[[4-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119689663

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium?
The IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium (CID 8774591) is [(2S)-1-(benzylamino)-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium.
What is the SMILES notation for [(2S)-1-(benzylamino)-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium?
The canonical SMILES for [(2S)-1-(benzylamino)-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium is C[C@H]([NH2+][C@H](c1ccccc1)c1ccc(OC(F)F)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of [(2S)-1-(benzylamino)-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium?
The InChIKey is BTEYSJRLFHWHPB-HTAPYJJXSA-O. The full InChI is InChI=1S/C24H24F2N2O2/c1-17(23(29)27-16-18-8-4-2-5-9-18)28-22(19-10-6-3-7-11-19)20-12-14-21(15-13-20)30-24(25)26/h2-15,17,22,24,28H,16H2,1H3,(H,27,29)/p+1/t17-,22+/m0/s1.
What are the key properties of [(2S)-1-(benzylamino)-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium?
[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium has a molecular weight of 411.47 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylamino)-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium is sourced from PubChem (CID 8774591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).