3-[[3-(3-fluoroanilino)-3-oxopropyl]amino]propanoic acid

C12H15FN2O3 — CID 43466320

IUPAC3-[[3-(3-fluoroanilino)-3-oxopropyl]amino]propanoic acid
SMILESO=C(O)CCNCCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C12H15FN2O3/c13-9-2-1-3-10(8-9)15-11(16)4-6-14-7-5-12(17)18/h1-3,8,14H,4-7H2,(H,15,16)(H,17,18)
InChIKeyMBWHWRAKFSSZQC-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.22
Rot. Bonds7

About 3-[[3-(3-fluoroanilino)-3-oxopropyl]amino]propanoic acid

3-[[3-(3-fluoroanilino)-3-oxopropyl]amino]propanoic acid (PubChem CID 43466320) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-[[3-(3-fluoroanilino)-3-oxopropyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(3-fluoroanilino)-3-oxopropyl]amino]propanoic acid
PubChem CID43466320
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name3-[[3-(3-fluoroanilino)-3-oxopropyl]amino]propanoic acid
SMILESO=C(O)CCNCCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C12H15FN2O3/c13-9-2-1-3-10(8-9)15-11(16)4-6-14-7-5-12(17)18/h1-3,8,14H,4-7H2,(H,15,16)(H,17,18)
InChIKeyMBWHWRAKFSSZQC-UHFFFAOYSA-N
XLogP1.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluorophenyl)-3-(3-methoxypropylamino)propanamide
CID 109015628
3-[[3-(3-fluoroanilino)-3-oxopropyl]disulfanyl]-N-(3-fluorophenyl)propanamide
CID 44817242
3-chloro-N-(3-fluorophenyl)propanamide
CID 3555695
2-chloro-N-(3-fluorophenyl)acetamide
CID 2388931
N-(3-fluorophenyl)-3-(4-methylanilino)propanamide
CID 109034497
3-(4-acetamidoanilino)-N-(3-fluorophenyl)propanamide
CID 109041254
3-(benzenesulfonamido)-N-(3-fluorophenyl)propanamide
CID 9412312
3-(2,4-difluoroanilino)-N-(3-fluorophenyl)propanamide
CID 109042035
3-(3-fluoroanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109040733
3-(4-bromo-3-methylanilino)-N-(3-fluorophenyl)propanamide
CID 109042030
3-cyano-N-(3-fluorophenyl)propanamide
CID 82111905
N-(3-fluorophenyl)-3-[(4-fluorophenyl)sulfonylamino]propanamide
CID 17192108

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-fluoroanilino)-3-oxopropyl]amino]propanoic acid?
The IUPAC name of 3-[[3-(3-fluoroanilino)-3-oxopropyl]amino]propanoic acid (CID 43466320) is 3-[[3-(3-fluoroanilino)-3-oxopropyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-(3-fluoroanilino)-3-oxopropyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-(3-fluoroanilino)-3-oxopropyl]amino]propanoic acid is O=C(O)CCNCCC(=O)Nc1cccc(F)c1.
What is the InChIKey of 3-[[3-(3-fluoroanilino)-3-oxopropyl]amino]propanoic acid?
The InChIKey is MBWHWRAKFSSZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c13-9-2-1-3-10(8-9)15-11(16)4-6-14-7-5-12(17)18/h1-3,8,14H,4-7H2,(H,15,16)(H,17,18).
What are the key properties of 3-[[3-(3-fluoroanilino)-3-oxopropyl]amino]propanoic acid?
3-[[3-(3-fluoroanilino)-3-oxopropyl]amino]propanoic acid has a molecular weight of 254.26 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-fluoroanilino)-3-oxopropyl]amino]propanoic acid is sourced from PubChem (CID 43466320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).