(2S)-2-[(2,2-difluoroacetyl)amino]butanoic acid

C6H9F2NO3 — CID 103513419

IUPAC(2S)-2-[(2,2-difluoroacetyl)amino]butanoic acid
SMILESCC[C@H](NC(=O)C(F)F)C(=O)O
InChIInChI=1S/C6H9F2NO3/c1-2-3(6(11)12)9-5(10)4(7)8/h3-4H,2H2,1H3,(H,9,10)(H,11,12)/t3-/m0/s1
InChIKeyWJSOZLSAMBJAAB-VKHMYHEASA-N
MW181.14 g/mol
LogP0.23
Rot. Bonds4

About (2S)-2-[(2,2-difluoroacetyl)amino]butanoic acid

(2S)-2-[(2,2-difluoroacetyl)amino]butanoic acid (PubChem CID 103513419) has the molecular formula C6H9F2NO3 and a molecular weight of 181.14 g/mol. Its IUPAC name is (2S)-2-[(2,2-difluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,2-difluoroacetyl)amino]butanoic acid
PubChem CID103513419
Molecular FormulaC6H9F2NO3
Molecular Weight181.14 g/mol
Exact Mass181.06
IUPAC Name(2S)-2-[(2,2-difluoroacetyl)amino]butanoic acid
SMILESCC[C@H](NC(=O)C(F)F)C(=O)O
InChIInChI=1S/C6H9F2NO3/c1-2-3(6(11)12)9-5(10)4(7)8/h3-4H,2H2,1H3,(H,9,10)(H,11,12)/t3-/m0/s1
InChIKeyWJSOZLSAMBJAAB-VKHMYHEASA-N
XLogP0.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.14
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(2,2-difluoroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 103513482
3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid
CID 64895943
2-(2,3,3-trimethylbutanoylamino)butanoic acid
CID 120687072
2-[2-(4-fluorophenyl)butanoylamino]butanoic acid
CID 120523263
(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 79006992
(2S)-2-(2-methylsulfonylpropanoylamino)butanoic acid
CID 104517781
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]butanoic acid
CID 103929498
2-acetamidobutanoic acid;ethane;methanol
CID 143023346
2,2-difluoro-N-(1-hydroxypentan-3-yl)acetamide
CID 103513993
(2S)-2-[(3-amino-2-methoxypropanoyl)amino]butanoic acid
CID 106113366
2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]butanoic acid
CID 115731084
(2S)-2-[[(2S)-2-butylheptanoyl]amino]butanoic acid
CID 87898697

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,2-difluoroacetyl)amino]butanoic acid?
The IUPAC name of (2S)-2-[(2,2-difluoroacetyl)amino]butanoic acid (CID 103513419) is (2S)-2-[(2,2-difluoroacetyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-[(2,2-difluoroacetyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-[(2,2-difluoroacetyl)amino]butanoic acid is CC[C@H](NC(=O)C(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[(2,2-difluoroacetyl)amino]butanoic acid?
The InChIKey is WJSOZLSAMBJAAB-VKHMYHEASA-N. The full InChI is InChI=1S/C6H9F2NO3/c1-2-3(6(11)12)9-5(10)4(7)8/h3-4H,2H2,1H3,(H,9,10)(H,11,12)/t3-/m0/s1.
What are the key properties of (2S)-2-[(2,2-difluoroacetyl)amino]butanoic acid?
(2S)-2-[(2,2-difluoroacetyl)amino]butanoic acid has a molecular weight of 181.14 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,2-difluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 103513419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).