difluoromethyl-[4-[(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]phosphinic acid

C23H30F2N3O6P — CID 87565567

IUPACdifluoromethyl-[4-[(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]phosphinic acid
SMILESCN(C)CCCNC(=O)[C@H](Cc1ccc(OP(=O)(O)C(F)F)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H30F2N3O6P/c1-28(2)14-6-13-26-21(29)20(27-23(30)33-16-18-7-4-3-5-8-18)15-17-9-11-19(12-10-17)34-35(31,32)22(24)25/h3-5,7-12,20,22H,6,13-16H2,1-2H3,(H,26,29)(H,27,30)(H,31,32)/t20-/m0/s1
InChIKeyJXFDHZPZTNNZMK-FQEVSTJZSA-N
MW513.48 g/mol
LogP3.38
Rot. Bonds13

About difluoromethyl-[4-[(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]phosphinic acid

difluoromethyl-[4-[(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]phosphinic acid (PubChem CID 87565567) has the molecular formula C23H30F2N3O6P and a molecular weight of 513.48 g/mol. Its IUPAC name is difluoromethyl-[4-[(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]phosphinic acid.

Molecular Properties

Compound Namedifluoromethyl-[4-[(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]phosphinic acid
PubChem CID87565567
Molecular FormulaC23H30F2N3O6P
Molecular Weight513.48 g/mol
Exact Mass513.18
IUPAC Namedifluoromethyl-[4-[(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]phosphinic acid
SMILESCN(C)CCCNC(=O)[C@H](Cc1ccc(OP(=O)(O)C(F)F)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H30F2N3O6P/c1-28(2)14-6-13-26-21(29)20(27-23(30)33-16-18-7-4-3-5-8-18)15-17-9-11-19(12-10-17)34-35(31,32)22(24)25/h3-5,7-12,20,22H,6,13-16H2,1-2H3,(H,26,29)(H,27,30)(H,31,32)/t20-/m0/s1
InChIKeyJXFDHZPZTNNZMK-FQEVSTJZSA-N
XLogP3.38
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.48
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-[3-(dimethylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71211469
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
[difluoro-[4-[(2S)-3-(3-hydroxypropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]methyl]phosphonic acid
CID 11533189
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
[(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] acetate
CID 101154999
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 141145245
benzyl N-[(2S)-1-[4-(diethylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71211470
difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(trifluoromethylsulfonylamino)propyl]phenoxy]phosphinic acid
CID 87568827
benzyl N-[(2S)-1-[[3-[4-(dimethylamino)butylcarbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate
CID 70644920
benzyl N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]carbamate
CID 2973242
benzyl [4-[(2S)-3-oxo-3-(2-phenylethylamino)-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate
CID 126343835

Frequently Asked Questions

What is the IUPAC name of difluoromethyl-[4-[(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]phosphinic acid?
The IUPAC name of difluoromethyl-[4-[(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]phosphinic acid (CID 87565567) is difluoromethyl-[4-[(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]phosphinic acid.
What is the SMILES notation for difluoromethyl-[4-[(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]phosphinic acid?
The canonical SMILES for difluoromethyl-[4-[(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]phosphinic acid is CN(C)CCCNC(=O)[C@H](Cc1ccc(OP(=O)(O)C(F)F)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of difluoromethyl-[4-[(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]phosphinic acid?
The InChIKey is JXFDHZPZTNNZMK-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30F2N3O6P/c1-28(2)14-6-13-26-21(29)20(27-23(30)33-16-18-7-4-3-5-8-18)15-17-9-11-19(12-10-17)34-35(31,32)22(24)25/h3-5,7-12,20,22H,6,13-16H2,1-2H3,(H,26,29)(H,27,30)(H,31,32)/t20-/m0/s1.
What are the key properties of difluoromethyl-[4-[(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]phosphinic acid?
difluoromethyl-[4-[(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]phosphinic acid has a molecular weight of 513.48 g/mol, XLogP of 3.38, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethyl-[4-[(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]phosphinic acid is sourced from PubChem (CID 87565567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).