2-amino-2-(3-fluoropropanoylamino)propanoic acid

C6H11FN2O3 — CID 87220783

IUPAC2-amino-2-(3-fluoropropanoylamino)propanoic acid
SMILESCC(N)(NC(=O)CCF)C(=O)O
InChIInChI=1S/C6H11FN2O3/c1-6(8,5(11)12)9-4(10)2-3-7/h2-3,8H2,1H3,(H,9,10)(H,11,12)
InChIKeyOINGYOITSHKLPC-UHFFFAOYSA-N
MW178.16 g/mol
LogP-0.78
Rot. Bonds4

About 2-amino-2-(3-fluoropropanoylamino)propanoic acid

2-amino-2-(3-fluoropropanoylamino)propanoic acid (PubChem CID 87220783) has the molecular formula C6H11FN2O3 and a molecular weight of 178.16 g/mol. Its IUPAC name is 2-amino-2-(3-fluoropropanoylamino)propanoic acid.

Molecular Properties

Compound Name2-amino-2-(3-fluoropropanoylamino)propanoic acid
PubChem CID87220783
Molecular FormulaC6H11FN2O3
Molecular Weight178.16 g/mol
Exact Mass178.08
IUPAC Name2-amino-2-(3-fluoropropanoylamino)propanoic acid
SMILESCC(N)(NC(=O)CCF)C(=O)O
InChIInChI=1S/C6H11FN2O3/c1-6(8,5(11)12)9-4(10)2-3-7/h2-3,8H2,1H3,(H,9,10)(H,11,12)
InChIKeyOINGYOITSHKLPC-UHFFFAOYSA-N
XLogP-0.78
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-fluoropropanoylamino)propanoic acid?
The IUPAC name of 2-amino-2-(3-fluoropropanoylamino)propanoic acid (CID 87220783) is 2-amino-2-(3-fluoropropanoylamino)propanoic acid.
What is the SMILES notation for 2-amino-2-(3-fluoropropanoylamino)propanoic acid?
The canonical SMILES for 2-amino-2-(3-fluoropropanoylamino)propanoic acid is CC(N)(NC(=O)CCF)C(=O)O.
What is the InChIKey of 2-amino-2-(3-fluoropropanoylamino)propanoic acid?
The InChIKey is OINGYOITSHKLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11FN2O3/c1-6(8,5(11)12)9-4(10)2-3-7/h2-3,8H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-amino-2-(3-fluoropropanoylamino)propanoic acid?
2-amino-2-(3-fluoropropanoylamino)propanoic acid has a molecular weight of 178.16 g/mol, XLogP of -0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3-fluoropropanoylamino)propanoic acid is sourced from PubChem (CID 87220783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).