(2S)-2-amino-3-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]propanoic acid

C7H9FN2O4 — CID 155426257

IUPAC(2S)-2-amino-3-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]propanoic acid
SMILESN[C@@H](CNC(=O)/C=C/C(=O)F)C(=O)O
InChIInChI=1S/C7H9FN2O4/c8-5(11)1-2-6(12)10-3-4(9)7(13)14/h1-2,4H,3,9H2,(H,10,12)(H,13,14)/b2-1+/t4-/m0/s1
InChIKeyRIWFQGRVEBXKAB-QPHDTYRISA-N
MW204.16 g/mol
LogP-1.43
Rot. Bonds5

About (2S)-2-amino-3-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]propanoic acid

(2S)-2-amino-3-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]propanoic acid (PubChem CID 155426257) has the molecular formula C7H9FN2O4 and a molecular weight of 204.16 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]propanoic acid
PubChem CID155426257
Molecular FormulaC7H9FN2O4
Molecular Weight204.16 g/mol
Exact Mass204.05
IUPAC Name(2S)-2-amino-3-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]propanoic acid
SMILESN[C@@H](CNC(=O)/C=C/C(=O)F)C(=O)O
InChIInChI=1S/C7H9FN2O4/c8-5(11)1-2-6(12)10-3-4(9)7(13)14/h1-2,4H,3,9H2,(H,10,12)(H,13,14)/b2-1+/t4-/m0/s1
InChIKeyRIWFQGRVEBXKAB-QPHDTYRISA-N
XLogP-1.43
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.16
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]propanoic acid (CID 155426257) is (2S)-2-amino-3-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]propanoic acid is N[C@@H](CNC(=O)/C=C/C(=O)F)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]propanoic acid?
The InChIKey is RIWFQGRVEBXKAB-QPHDTYRISA-N. The full InChI is InChI=1S/C7H9FN2O4/c8-5(11)1-2-6(12)10-3-4(9)7(13)14/h1-2,4H,3,9H2,(H,10,12)(H,13,14)/b2-1+/t4-/m0/s1.
What are the key properties of (2S)-2-amino-3-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]propanoic acid?
(2S)-2-amino-3-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]propanoic acid has a molecular weight of 204.16 g/mol, XLogP of -1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 155426257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).