2-[(2,2-difluoro-3-methoxypropanoyl)amino]-3-phenylpropanoic acid

C13H15F2NO4 — CID 167835410

IUPAC2-[(2,2-difluoro-3-methoxypropanoyl)amino]-3-phenylpropanoic acid
SMILESCOCC(F)(F)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H15F2NO4/c1-20-8-13(14,15)12(19)16-10(11(17)18)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,16,19)(H,17,18)
InChIKeyHZPAOSRBMVDZQT-UHFFFAOYSA-N
MW287.26 g/mol
LogP1.08
Rot. Bonds7

About 2-[(2,2-difluoro-3-methoxypropanoyl)amino]-3-phenylpropanoic acid

2-[(2,2-difluoro-3-methoxypropanoyl)amino]-3-phenylpropanoic acid (PubChem CID 167835410) has the molecular formula C13H15F2NO4 and a molecular weight of 287.26 g/mol. Its IUPAC name is 2-[(2,2-difluoro-3-methoxypropanoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(2,2-difluoro-3-methoxypropanoyl)amino]-3-phenylpropanoic acid
PubChem CID167835410
Molecular FormulaC13H15F2NO4
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC Name2-[(2,2-difluoro-3-methoxypropanoyl)amino]-3-phenylpropanoic acid
SMILESCOCC(F)(F)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H15F2NO4/c1-20-8-13(14,15)12(19)16-10(11(17)18)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,16,19)(H,17,18)
InChIKeyHZPAOSRBMVDZQT-UHFFFAOYSA-N
XLogP1.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-phenyl-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoic acid
CID 16681607
2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid
CID 72975437
(2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid
CID 11473902
2-[(2-amino-2-methylpropanoyl)amino]-3-phenylpropanoic acid
CID 61265643
2-[(2-methoxyacetyl)amino]-3-phenylpropanoic acid
CID 16774532
3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
CID 60706861
2-[[2-(ethylamino)-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 62836653
(2R)-2-[(2-amino-2-ethylbutanoyl)amino]-3-phenylpropanoic acid
CID 103868984
2-(2,2-dimethylbutanoylamino)-3-phenylpropanoic acid
CID 55102814
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-phenylpropanoic acid
CID 115432257
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
3-phenyl-2-(trifluoromethoxyamino)propanoic acid
CID 87603238

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluoro-3-methoxypropanoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(2,2-difluoro-3-methoxypropanoyl)amino]-3-phenylpropanoic acid (CID 167835410) is 2-[(2,2-difluoro-3-methoxypropanoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(2,2-difluoro-3-methoxypropanoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(2,2-difluoro-3-methoxypropanoyl)amino]-3-phenylpropanoic acid is COCC(F)(F)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2,2-difluoro-3-methoxypropanoyl)amino]-3-phenylpropanoic acid?
The InChIKey is HZPAOSRBMVDZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4/c1-20-8-13(14,15)12(19)16-10(11(17)18)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 2-[(2,2-difluoro-3-methoxypropanoyl)amino]-3-phenylpropanoic acid?
2-[(2,2-difluoro-3-methoxypropanoyl)amino]-3-phenylpropanoic acid has a molecular weight of 287.26 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluoro-3-methoxypropanoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 167835410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).