(2R)-2-[(2,2-difluoro-2-phenylacetyl)amino]-3-methylbutanoic acid

C13H15F2NO3 — CID 119369647

IUPAC(2R)-2-[(2,2-difluoro-2-phenylacetyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)C(F)(F)c1ccccc1)C(=O)O
InChIInChI=1S/C13H15F2NO3/c1-8(2)10(11(17)18)16-12(19)13(14,15)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,16,19)(H,17,18)/t10-/m1/s1
InChIKeyADNSHQGNDYLWKR-SNVBAGLBSA-N
MW271.26 g/mol
LogP2.00
Rot. Bonds5

About (2R)-2-[(2,2-difluoro-2-phenylacetyl)amino]-3-methylbutanoic acid

(2R)-2-[(2,2-difluoro-2-phenylacetyl)amino]-3-methylbutanoic acid (PubChem CID 119369647) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is (2R)-2-[(2,2-difluoro-2-phenylacetyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,2-difluoro-2-phenylacetyl)amino]-3-methylbutanoic acid
PubChem CID119369647
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name(2R)-2-[(2,2-difluoro-2-phenylacetyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)C(F)(F)c1ccccc1)C(=O)O
InChIInChI=1S/C13H15F2NO3/c1-8(2)10(11(17)18)16-12(19)13(14,15)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,16,19)(H,17,18)/t10-/m1/s1
InChIKeyADNSHQGNDYLWKR-SNVBAGLBSA-N
XLogP2.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-butan-2-yl-2,2-difluoro-2-phenylacetamide
CID 164554338
3-methyl-2-(2-phenylpropan-2-ylcarbamoylamino)butanoic acid
CID 110490526
3-[(2,2-difluoro-2-phenylacetyl)amino]-2-methylpropanoic acid
CID 119237323
3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 43238852
(2R)-3-methyl-2-(tritylamino)butanoic acid
CID 40522874
2,2-difluoro-N-(2-methylpropyl)-2-phenylacetamide
CID 134954879
(2R)-3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 30048340
(2R)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]butanoic acid
CID 119368167
(2S)-3-methyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
CID 11579962
N-(3-aminobutyl)-2,2-difluoro-2-phenylacetamide
CID 119496872
3-methyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid
CID 119169773
2,2-difluoro-N-[(S)-(4-methoxyphenyl)-phenylmethyl]-2-phenylacetamide
CID 51950712

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,2-difluoro-2-phenylacetyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(2,2-difluoro-2-phenylacetyl)amino]-3-methylbutanoic acid (CID 119369647) is (2R)-2-[(2,2-difluoro-2-phenylacetyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2,2-difluoro-2-phenylacetyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(2,2-difluoro-2-phenylacetyl)amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)C(F)(F)c1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[(2,2-difluoro-2-phenylacetyl)amino]-3-methylbutanoic acid?
The InChIKey is ADNSHQGNDYLWKR-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-8(2)10(11(17)18)16-12(19)13(14,15)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,16,19)(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-[(2,2-difluoro-2-phenylacetyl)amino]-3-methylbutanoic acid?
(2R)-2-[(2,2-difluoro-2-phenylacetyl)amino]-3-methylbutanoic acid has a molecular weight of 271.26 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,2-difluoro-2-phenylacetyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 119369647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).