3-[(2-aminobenzoyl)amino]-5-fluoro-4-hydroxypentanoic acid

C12H15FN2O4 — CID 174450415

IUPAC3-[(2-aminobenzoyl)amino]-5-fluoro-4-hydroxypentanoic acid
SMILESNc1ccccc1C(=O)NC(CC(=O)O)C(O)CF
InChIInChI=1S/C12H15FN2O4/c13-6-10(16)9(5-11(17)18)15-12(19)7-3-1-2-4-8(7)14/h1-4,9-10,16H,5-6,14H2,(H,15,19)(H,17,18)
InChIKeyPMQXECNRNLVQQW-UHFFFAOYSA-N
MW270.26 g/mol
LogP0.17
Rot. Bonds6

About 3-[(2-aminobenzoyl)amino]-5-fluoro-4-hydroxypentanoic acid

3-[(2-aminobenzoyl)amino]-5-fluoro-4-hydroxypentanoic acid (PubChem CID 174450415) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 3-[(2-aminobenzoyl)amino]-5-fluoro-4-hydroxypentanoic acid.

Molecular Properties

Compound Name3-[(2-aminobenzoyl)amino]-5-fluoro-4-hydroxypentanoic acid
PubChem CID174450415
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name3-[(2-aminobenzoyl)amino]-5-fluoro-4-hydroxypentanoic acid
SMILESNc1ccccc1C(=O)NC(CC(=O)O)C(O)CF
InChIInChI=1S/C12H15FN2O4/c13-6-10(16)9(5-11(17)18)15-12(19)7-3-1-2-4-8(7)14/h1-4,9-10,16H,5-6,14H2,(H,15,19)(H,17,18)
InChIKeyPMQXECNRNLVQQW-UHFFFAOYSA-N
XLogP0.17
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminobenzoyl)amino]-5-fluoro-4-hydroxypentanoic acid?
The IUPAC name of 3-[(2-aminobenzoyl)amino]-5-fluoro-4-hydroxypentanoic acid (CID 174450415) is 3-[(2-aminobenzoyl)amino]-5-fluoro-4-hydroxypentanoic acid.
What is the SMILES notation for 3-[(2-aminobenzoyl)amino]-5-fluoro-4-hydroxypentanoic acid?
The canonical SMILES for 3-[(2-aminobenzoyl)amino]-5-fluoro-4-hydroxypentanoic acid is Nc1ccccc1C(=O)NC(CC(=O)O)C(O)CF.
What is the InChIKey of 3-[(2-aminobenzoyl)amino]-5-fluoro-4-hydroxypentanoic acid?
The InChIKey is PMQXECNRNLVQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c13-6-10(16)9(5-11(17)18)15-12(19)7-3-1-2-4-8(7)14/h1-4,9-10,16H,5-6,14H2,(H,15,19)(H,17,18).
What are the key properties of 3-[(2-aminobenzoyl)amino]-5-fluoro-4-hydroxypentanoic acid?
3-[(2-aminobenzoyl)amino]-5-fluoro-4-hydroxypentanoic acid has a molecular weight of 270.26 g/mol, XLogP of 0.17, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminobenzoyl)amino]-5-fluoro-4-hydroxypentanoic acid is sourced from PubChem (CID 174450415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).