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

C10H12F4N2O6 — CID 3803566

IUPAC3-[[4-(2-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)C(F)(F)C(F)(F)C(=O)NCCC(=O)O
InChIInChI=1S/C10H12F4N2O6/c11-9(12,7(21)15-3-1-5(17)18)10(13,14)8(22)16-4-2-6(19)20/h1-4H2,(H,15,21)(H,16,22)(H,17,18)(H,19,20)
InChIKeyTUPZZOHKVPUVME-UHFFFAOYSA-N
MW332.21 g/mol
LogP-0.56
Rot. Bonds9

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

3-[[4-(2-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid (PubChem CID 3803566) has the molecular formula C10H12F4N2O6 and a molecular weight of 332.21 g/mol. Its IUPAC name is 3-[[4-(2-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(2-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid
PubChem CID3803566
Molecular FormulaC10H12F4N2O6
Molecular Weight332.21 g/mol
Exact Mass332.06
IUPAC Name3-[[4-(2-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)C(F)(F)C(F)(F)C(=O)NCCC(=O)O
InChIInChI=1S/C10H12F4N2O6/c11-9(12,7(21)15-3-1-5(17)18)10(13,14)8(22)16-4-2-6(19)20/h1-4H2,(H,15,21)(H,16,22)(H,17,18)(H,19,20)
InChIKeyTUPZZOHKVPUVME-UHFFFAOYSA-N
XLogP-0.56
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
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'}

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Related Compounds

4-amino-N-(2-aminoethyl)butanamide;bis(2,2,2-trifluoroacetic acid)
CID 49796231
2-[[4-(Carboxymethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]acetic acid
CID 14249312
3-[(2,2,2-Trifluoroacetyl)amino]propanoyl 3-[(2,2,2-trifluoroacetyl)amino]propaneperoxoate
CID 58991918
3-(4,4,4-Trifluorobutanoylamino)propanoic acid
CID 65711497
4-(4,4,4-Trifluorobutanoylamino)butanoic acid
CID 65711694
4-{Bis[2-(2,2,2-trifluoroacetamido)ethyl]amino}-4-oxobutanoic acid
CID 71421114
4-Oxo-4-[2-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethylamino]butanoic acid
CID 87217763
2-[[4-(1-Carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid
CID 87438760
(2S)-2-[[4-[[(1S)-1-carboxyethyl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid
CID 87438763
4-(2-Aminoethylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 87663732
4-[(3-Ethoxy-3-oxopropyl)amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid
CID 88581843
3-(2,2-Difluorobutanoylamino)propanoic acid
CID 88907350

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-(2-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid (CID 3803566) is 3-[[4-(2-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(2-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(2-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid is O=C(O)CCNC(=O)C(F)(F)C(F)(F)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[4-(2-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is TUPZZOHKVPUVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F4N2O6/c11-9(12,7(21)15-3-1-5(17)18)10(13,14)8(22)16-4-2-6(19)20/h1-4H2,(H,15,21)(H,16,22)(H,17,18)(H,19,20).
What are the key properties of 3-[[4-(2-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid?
3-[[4-(2-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 332.21 g/mol, XLogP of -0.56, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 3803566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).