[difluoro-[4-[(2S)-3-(3-hydroxypropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]methyl]phosphonic acid

C21H25F2N2O7P — CID 11533189

IUPAC[difluoro-[4-[(2S)-3-(3-hydroxypropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]methyl]phosphonic acid
SMILESO=C(N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)NCCCO)OCc1ccccc1
InChIInChI=1S/C21H25F2N2O7P/c22-21(23,33(29,30)31)17-9-7-15(8-10-17)13-18(19(27)24-11-4-12-26)25-20(28)32-14-16-5-2-1-3-6-16/h1-3,5-10,18,26H,4,11-14H2,(H,24,27)(H,25,28)(H2,29,30,31)/t18-/m0/s1
InChIKeyRBUHYYBPDAJBJZ-SFHVURJKSA-N
MW486.41 g/mol
LogP2.25
Rot. Bonds11

About [difluoro-[4-[(2S)-3-(3-hydroxypropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]methyl]phosphonic acid

[difluoro-[4-[(2S)-3-(3-hydroxypropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]methyl]phosphonic acid (PubChem CID 11533189) has the molecular formula C21H25F2N2O7P and a molecular weight of 486.41 g/mol. Its IUPAC name is [difluoro-[4-[(2S)-3-(3-hydroxypropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]methyl]phosphonic acid.

Molecular Properties

Compound Name[difluoro-[4-[(2S)-3-(3-hydroxypropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]methyl]phosphonic acid
PubChem CID11533189
Molecular FormulaC21H25F2N2O7P
Molecular Weight486.41 g/mol
Exact Mass486.14
IUPAC Name[difluoro-[4-[(2S)-3-(3-hydroxypropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]methyl]phosphonic acid
SMILESO=C(N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)NCCCO)OCc1ccccc1
InChIInChI=1S/C21H25F2N2O7P/c22-21(23,33(29,30)31)17-9-7-15(8-10-17)13-18(19(27)24-11-4-12-26)25-20(28)32-14-16-5-2-1-3-6-16/h1-3,5-10,18,26H,4,11-14H2,(H,24,27)(H,25,28)(H2,29,30,31)/t18-/m0/s1
InChIKeyRBUHYYBPDAJBJZ-SFHVURJKSA-N
XLogP2.25
TPSA145.19 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 52.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-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
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
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 141145245
benzyl N-[(2S)-1-[3-(dimethylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71211469
difluoromethyl-[4-[(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]phosphinic acid
CID 87565567
benzyl N-[(2S)-1-[4-(diethylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71211470
[[4-[(2S)-2-(2-aminoethylsulfonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphonic acid
CID 11577379
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903
(3S)-4-[[(2S)-3-carboxy-1-oxo-1-(propylamino)propan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 102226946
(2R)-2-[[3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 45049858
benzyl N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]carbamate
CID 2973242

Frequently Asked Questions

What is the IUPAC name of [difluoro-[4-[(2S)-3-(3-hydroxypropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]methyl]phosphonic acid?
The IUPAC name of [difluoro-[4-[(2S)-3-(3-hydroxypropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]methyl]phosphonic acid (CID 11533189) is [difluoro-[4-[(2S)-3-(3-hydroxypropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]methyl]phosphonic acid.
What is the SMILES notation for [difluoro-[4-[(2S)-3-(3-hydroxypropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]methyl]phosphonic acid?
The canonical SMILES for [difluoro-[4-[(2S)-3-(3-hydroxypropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]methyl]phosphonic acid is O=C(N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)NCCCO)OCc1ccccc1.
What is the InChIKey of [difluoro-[4-[(2S)-3-(3-hydroxypropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]methyl]phosphonic acid?
The InChIKey is RBUHYYBPDAJBJZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25F2N2O7P/c22-21(23,33(29,30)31)17-9-7-15(8-10-17)13-18(19(27)24-11-4-12-26)25-20(28)32-14-16-5-2-1-3-6-16/h1-3,5-10,18,26H,4,11-14H2,(H,24,27)(H,25,28)(H2,29,30,31)/t18-/m0/s1.
What are the key properties of [difluoro-[4-[(2S)-3-(3-hydroxypropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]methyl]phosphonic acid?
[difluoro-[4-[(2S)-3-(3-hydroxypropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]methyl]phosphonic acid has a molecular weight of 486.41 g/mol, XLogP of 2.25, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[4-[(2S)-3-(3-hydroxypropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]methyl]phosphonic acid is sourced from PubChem (CID 11533189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).