(2S)-4-amino-4-oxo-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid

C8H8F6N2O4 — CID 103309191

IUPAC(2S)-4-amino-4-oxo-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid
SMILESNC(=O)C[C@H](NC(=O)C(C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H8F6N2O4/c9-7(10,11)4(8(12,13)14)5(18)16-2(6(19)20)1-3(15)17/h2,4H,1H2,(H2,15,17)(H,16,18)(H,19,20)/t2-/m0/s1
InChIKeyGSACCQWFDRMSAR-REOHCLBHSA-N
MW310.15 g/mol
LogP0.17
Rot. Bonds5

About (2S)-4-amino-4-oxo-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid

(2S)-4-amino-4-oxo-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid (PubChem CID 103309191) has the molecular formula C8H8F6N2O4 and a molecular weight of 310.15 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid
PubChem CID103309191
Molecular FormulaC8H8F6N2O4
Molecular Weight310.15 g/mol
Exact Mass310.04
IUPAC Name(2S)-4-amino-4-oxo-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid
SMILESNC(=O)C[C@H](NC(=O)C(C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H8F6N2O4/c9-7(10,11)4(8(12,13)14)5(18)16-2(6(19)20)1-3(15)17/h2,4H,1H2,(H2,15,17)(H,16,18)(H,19,20)/t2-/m0/s1
InChIKeyGSACCQWFDRMSAR-REOHCLBHSA-N
XLogP0.17
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-4-amino-4-oxo-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid with MolForge

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Related Compounds

4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid
CID 61156639
4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoic acid
CID 13071897
(2S)-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]hexanoic acid
CID 107144480
(2R)-4-amino-2-[[(2S)-2-aminobutanoyl]amino]-4-oxobutanoic acid
CID 103870339
4-amino-2-[[2-methyl-3-(methylamino)propanoyl]amino]-4-oxobutanoic acid
CID 79202743
(2R)-4-amino-2-(2-aminobutanoylamino)-4-oxobutanoic acid
CID 103870245
(2R)-4-amino-2-(2-methoxypropanoylamino)-4-oxobutanoic acid
CID 107821565
(2S)-4-amino-2-[(3-amino-2-methylbutanoyl)amino]-4-oxobutanoic acid
CID 107824629
(2S)-4-amino-2-[[(2R)-2-aminobutanoyl]amino]-4-oxobutanoic acid
CID 103870179
4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid
CID 18218192
(2S)-4-amino-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 175691848
(2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid
CID 30053119

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid (CID 103309191) is (2S)-4-amino-4-oxo-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid is NC(=O)C[C@H](NC(=O)C(C(F)(F)F)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid?
The InChIKey is GSACCQWFDRMSAR-REOHCLBHSA-N. The full InChI is InChI=1S/C8H8F6N2O4/c9-7(10,11)4(8(12,13)14)5(18)16-2(6(19)20)1-3(15)17/h2,4H,1H2,(H2,15,17)(H,16,18)(H,19,20)/t2-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid?
(2S)-4-amino-4-oxo-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid has a molecular weight of 310.15 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid is sourced from PubChem (CID 103309191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).