2-[[4-(1-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid

C10H12F4N2O6 — CID 87438760

IUPAC2-[[4-(1-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(F)(F)C(F)(F)C(=O)NC(C)C(=O)O)C(=O)O
InChIInChI=1S/C10H12F4N2O6/c1-3(5(17)18)15-7(21)9(11,12)10(13,14)8(22)16-4(2)6(19)20/h3-4H,1-2H3,(H,15,21)(H,16,22)(H,17,18)(H,19,20)
InChIKeyAUGQXIPLLRFKLK-UHFFFAOYSA-N
MW332.21 g/mol
LogP-0.56
Rot. Bonds7

About 2-[[4-(1-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid

2-[[4-(1-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid (PubChem CID 87438760) has the molecular formula C10H12F4N2O6 and a molecular weight of 332.21 g/mol. Its IUPAC name is 2-[[4-(1-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-(1-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid
PubChem CID87438760
Molecular FormulaC10H12F4N2O6
Molecular Weight332.21 g/mol
Exact Mass332.06
IUPAC Name2-[[4-(1-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(F)(F)C(F)(F)C(=O)NC(C)C(=O)O)C(=O)O
InChIInChI=1S/C10H12F4N2O6/c1-3(5(17)18)15-7(21)9(11,12)10(13,14)8(22)16-4(2)6(19)20/h3-4H,1-2H3,(H,15,21)(H,16,22)(H,17,18)(H,19,20)
InChIKeyAUGQXIPLLRFKLK-UHFFFAOYSA-N
XLogP-0.56
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-[[4-(1-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid with MolForge

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Related Compounds

L-alanyl-L-alanine trifluoroacetate
CID 49796171
Trifluoroacetylaminobutanoic acid
CID 22592668
DL-Alanine, N,N'-(1,4-dioxo-1,4-butanediyl)bis-
CID 5747901
2-[2-(4-Aminobutanoylamino)ethylamino]acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 46905359
(R)-2-((R)-2-Aminopropanamido)propanoic acid 2,2,2-trifluoroacetate
CID 49796169
(2S)-2-[[(2R)-2-aminopent-4-ynoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 49796173
(2S)-2-[[(2S)-2-aminopent-4-ynoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 49796178
(2S)-2-(2-aminopent-4-ynoylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 49796179
N~2~-(Trifluoroacetyl)asparagine
CID 303589
2-(2,2,3,3,4,4,4-Heptafluorobutanoylamino)propanoic acid
CID 3676822
N-trifluoroacetyl alanyl glycine
CID 137552848
4-(1-Carboxypropylamino)-4-oxobutanoic acid
CID 45122275

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of 2-[[4-(1-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid (CID 87438760) is 2-[[4-(1-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-(1-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[4-(1-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid is CC(NC(=O)C(F)(F)C(F)(F)C(=O)NC(C)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[4-(1-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is AUGQXIPLLRFKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F4N2O6/c1-3(5(17)18)15-7(21)9(11,12)10(13,14)8(22)16-4(2)6(19)20/h3-4H,1-2H3,(H,15,21)(H,16,22)(H,17,18)(H,19,20).
What are the key properties of 2-[[4-(1-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid?
2-[[4-(1-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 332.21 g/mol, XLogP of -0.56, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 87438760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).