2,2-difluoro-3-(2-methylpropanoylamino)propanoic acid

C7H11F2NO3 — CID 171594308

IUPAC2,2-difluoro-3-(2-methylpropanoylamino)propanoic acid
SMILESCC(C)C(=O)NCC(F)(F)C(=O)O
InChIInChI=1S/C7H11F2NO3/c1-4(2)5(11)10-3-7(8,9)6(12)13/h4H,3H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyISPPYRJVVUQRQA-UHFFFAOYSA-N
MW195.16 g/mol
LogP0.48
Rot. Bonds4

About 2,2-difluoro-3-(2-methylpropanoylamino)propanoic acid

2,2-difluoro-3-(2-methylpropanoylamino)propanoic acid (PubChem CID 171594308) has the molecular formula C7H11F2NO3 and a molecular weight of 195.16 g/mol. Its IUPAC name is 2,2-difluoro-3-(2-methylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(2-methylpropanoylamino)propanoic acid
PubChem CID171594308
Molecular FormulaC7H11F2NO3
Molecular Weight195.16 g/mol
Exact Mass195.07
IUPAC Name2,2-difluoro-3-(2-methylpropanoylamino)propanoic acid
SMILESCC(C)C(=O)NCC(F)(F)C(=O)O
InChIInChI=1S/C7H11F2NO3/c1-4(2)5(11)10-3-7(8,9)6(12)13/h4H,3H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyISPPYRJVVUQRQA-UHFFFAOYSA-N
XLogP0.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.16
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 76406
3-(Trifluoroacetamido)propanoic acid
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3-[(2,2-Dimethylpropanoyl)amino]propanoic acid
CID 16227981
2-[(2,2,2-Trifluoroethyl)carbamoyl]acetic acid
CID 62230915
3-Acetamido-2-methylpropanoic acid
CID 11665431
Methyl 3-(2,2,2-Trifluoroacetamido)propanoate
CID 13818506
1-(2-Hydroxycarbonyl-3,3,3-trifluoropropyl)-3-methylurea
CID 13313791
2-Methyl-3-(2,2,2-trifluoroacetamido)propanoic acid
CID 13880527
3-(Trifluoroacetamido)butanoic acid
CID 13880529
3-[[3,3,3-Trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid
CID 15284142
3-Difluoromethyl-3-(1-oxo-ethylamino) propionic acid
CID 20508351

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(2-methylpropanoylamino)propanoic acid?
The IUPAC name of 2,2-difluoro-3-(2-methylpropanoylamino)propanoic acid (CID 171594308) is 2,2-difluoro-3-(2-methylpropanoylamino)propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-(2-methylpropanoylamino)propanoic acid?
The canonical SMILES for 2,2-difluoro-3-(2-methylpropanoylamino)propanoic acid is CC(C)C(=O)NCC(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-3-(2-methylpropanoylamino)propanoic acid?
The InChIKey is ISPPYRJVVUQRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO3/c1-4(2)5(11)10-3-7(8,9)6(12)13/h4H,3H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2,2-difluoro-3-(2-methylpropanoylamino)propanoic acid?
2,2-difluoro-3-(2-methylpropanoylamino)propanoic acid has a molecular weight of 195.16 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(2-methylpropanoylamino)propanoic acid is sourced from PubChem (CID 171594308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).