2-[(2S)-2-amino-3-fluoro-3-oxopropyl]propanedioic acid

C6H8FNO5 — CID 175914930

IUPAC2-[(2S)-2-amino-3-fluoro-3-oxopropyl]propanedioic acid
SMILESN[C@@H](CC(C(=O)O)C(=O)O)C(=O)F
InChIInChI=1S/C6H8FNO5/c7-4(9)3(8)1-2(5(10)11)6(12)13/h2-3H,1,8H2,(H,10,11)(H,12,13)/t3-/m0/s1
InChIKeyLPXNOXNHWJRVHX-VKHMYHEASA-N
MW193.13 g/mol
LogP-1.01
Rot. Bonds5

About 2-[(2S)-2-amino-3-fluoro-3-oxopropyl]propanedioic acid

2-[(2S)-2-amino-3-fluoro-3-oxopropyl]propanedioic acid (PubChem CID 175914930) has the molecular formula C6H8FNO5 and a molecular weight of 193.13 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-fluoro-3-oxopropyl]propanedioic acid.

Molecular Properties

Compound Name2-[(2S)-2-amino-3-fluoro-3-oxopropyl]propanedioic acid
PubChem CID175914930
Molecular FormulaC6H8FNO5
Molecular Weight193.13 g/mol
Exact Mass193.04
IUPAC Name2-[(2S)-2-amino-3-fluoro-3-oxopropyl]propanedioic acid
SMILESN[C@@H](CC(C(=O)O)C(=O)O)C(=O)F
InChIInChI=1S/C6H8FNO5/c7-4(9)3(8)1-2(5(10)11)6(12)13/h2-3H,1,8H2,(H,10,11)(H,12,13)/t3-/m0/s1
InChIKeyLPXNOXNHWJRVHX-VKHMYHEASA-N
XLogP-1.01
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.13
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-3-fluoro-3-oxopropyl]propanedioic acid?
The IUPAC name of 2-[(2S)-2-amino-3-fluoro-3-oxopropyl]propanedioic acid (CID 175914930) is 2-[(2S)-2-amino-3-fluoro-3-oxopropyl]propanedioic acid.
What is the SMILES notation for 2-[(2S)-2-amino-3-fluoro-3-oxopropyl]propanedioic acid?
The canonical SMILES for 2-[(2S)-2-amino-3-fluoro-3-oxopropyl]propanedioic acid is N[C@@H](CC(C(=O)O)C(=O)O)C(=O)F.
What is the InChIKey of 2-[(2S)-2-amino-3-fluoro-3-oxopropyl]propanedioic acid?
The InChIKey is LPXNOXNHWJRVHX-VKHMYHEASA-N. The full InChI is InChI=1S/C6H8FNO5/c7-4(9)3(8)1-2(5(10)11)6(12)13/h2-3H,1,8H2,(H,10,11)(H,12,13)/t3-/m0/s1.
What are the key properties of 2-[(2S)-2-amino-3-fluoro-3-oxopropyl]propanedioic acid?
2-[(2S)-2-amino-3-fluoro-3-oxopropyl]propanedioic acid has a molecular weight of 193.13 g/mol, XLogP of -1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-3-fluoro-3-oxopropyl]propanedioic acid is sourced from PubChem (CID 175914930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).