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

C10H12F4N2O6 — CID 87438763

IUPAC(2S)-2-[[4-[[(1S)-1-carboxyethyl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C(F)(F)C(F)(F)C(=O)N[C@@H](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)/t3-,4-/m0/s1
InChIKeyAUGQXIPLLRFKLK-IMJSIDKUSA-N
MW332.21 g/mol
LogP-0.56
Rot. Bonds7

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

(2S)-2-[[4-[[(1S)-1-carboxyethyl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid (PubChem CID 87438763) has the molecular formula C10H12F4N2O6 and a molecular weight of 332.21 g/mol. Its IUPAC name is (2S)-2-[[4-[[(1S)-1-carboxyethyl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(1S)-1-carboxyethyl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid
PubChem CID87438763
Molecular FormulaC10H12F4N2O6
Molecular Weight332.21 g/mol
Exact Mass332.06
IUPAC Name(2S)-2-[[4-[[(1S)-1-carboxyethyl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C(F)(F)C(F)(F)C(=O)N[C@@H](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)/t3-,4-/m0/s1
InChIKeyAUGQXIPLLRFKLK-IMJSIDKUSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(1S)-1-carboxyethyl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[4-[[(1S)-1-carboxyethyl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid (CID 87438763) is (2S)-2-[[4-[[(1S)-1-carboxyethyl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(1S)-1-carboxyethyl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(1S)-1-carboxyethyl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid is C[C@H](NC(=O)C(F)(F)C(F)(F)C(=O)N[C@@H](C)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[[(1S)-1-carboxyethyl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is AUGQXIPLLRFKLK-IMJSIDKUSA-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)/t3-,4-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(1S)-1-carboxyethyl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid?
(2S)-2-[[4-[[(1S)-1-carboxyethyl]amino]-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 (2S)-2-[[4-[[(1S)-1-carboxyethyl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 87438763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).