2-[[diphenoxy(phosphono)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid

C19H19F3NO8P — CID 88760349

IUPAC2-[[diphenoxy(phosphono)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C(=O)C(F)(F)F)C(Oc1ccccc1)(Oc1ccccc1)P(=O)(O)O
InChIInChI=1S/C19H19F3NO8P/c1-2-15(16(24)25)23(17(26)18(20,21)22)19(32(27,28)29,30-13-9-5-3-6-10-13)31-14-11-7-4-8-12-14/h3-12,15H,2H2,1H3,(H,24,25)(H2,27,28,29)
InChIKeySOMJQGRSUBTYKN-UHFFFAOYSA-N
MW477.33 g/mol
LogP3.19
Rot. Bonds9

About 2-[[diphenoxy(phosphono)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid

2-[[diphenoxy(phosphono)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 88760349) has the molecular formula C19H19F3NO8P and a molecular weight of 477.33 g/mol. Its IUPAC name is 2-[[diphenoxy(phosphono)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[[diphenoxy(phosphono)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID88760349
Molecular FormulaC19H19F3NO8P
Molecular Weight477.33 g/mol
Exact Mass477.08
IUPAC Name2-[[diphenoxy(phosphono)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C(=O)C(F)(F)F)C(Oc1ccccc1)(Oc1ccccc1)P(=O)(O)O
InChIInChI=1S/C19H19F3NO8P/c1-2-15(16(24)25)23(17(26)18(20,21)22)19(32(27,28)29,30-13-9-5-3-6-10-13)31-14-11-7-4-8-12-14/h3-12,15H,2H2,1H3,(H,24,25)(H2,27,28,29)
InChIKeySOMJQGRSUBTYKN-UHFFFAOYSA-N
XLogP3.19
TPSA133.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.33
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(dibenzylamino)butanoic acid
CID 141083038
[[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-phenoxymethyl]-ethylsulfanyloxyphosphinic acid
CID 54284133
2-fluoro-2-phenoxypentanoic acid
CID 70113612
pentan-3-yl phenyl hydrogen phosphate
CID 175461995
2-[phenylmethoxycarbonyl(phosphonomethyl)amino]butanoic acid;dihydrochloride
CID 70582118
(2S)-2-(4-phenoxy-N-propylanilino)butanoic acid
CID 100521174
1-phenoxypropylphosphonic acid
CID 22151507
[disulfanyl-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]methyl]-phenylperoxyphosphinic acid
CID 88775931
N-ethyl-2,2,2-trifluoro-N-(1-phenyl-1-trimethylsilyloxypropan-2-yl)acetamide
CID 91753864
3-benzylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 21479575
2,2-diphenoxybutanoic acid
CID 159827255
2-(N-methoxycarbonylanilino)butanoic acid
CID 70150820

Frequently Asked Questions

What is the IUPAC name of 2-[[diphenoxy(phosphono)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of 2-[[diphenoxy(phosphono)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 88760349) is 2-[[diphenoxy(phosphono)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for 2-[[diphenoxy(phosphono)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for 2-[[diphenoxy(phosphono)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid is CCC(C(=O)O)N(C(=O)C(F)(F)F)C(Oc1ccccc1)(Oc1ccccc1)P(=O)(O)O.
What is the InChIKey of 2-[[diphenoxy(phosphono)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is SOMJQGRSUBTYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3NO8P/c1-2-15(16(24)25)23(17(26)18(20,21)22)19(32(27,28)29,30-13-9-5-3-6-10-13)31-14-11-7-4-8-12-14/h3-12,15H,2H2,1H3,(H,24,25)(H2,27,28,29).
What are the key properties of 2-[[diphenoxy(phosphono)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid?
2-[[diphenoxy(phosphono)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 477.33 g/mol, XLogP of 3.19, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[diphenoxy(phosphono)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 88760349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).