4-[[2-amino-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoic acid

C15H20FN3O3 — CID 89119380

IUPAC4-[[2-amino-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoic acid
SMILESNc1cc(NCC2CC2)c(F)cc1C(=O)NCCCC(=O)O
InChIInChI=1S/C15H20FN3O3/c16-11-6-10(15(22)18-5-1-2-14(20)21)12(17)7-13(11)19-8-9-3-4-9/h6-7,9,19H,1-5,8,17H2,(H,18,22)(H,20,21)
InChIKeyKBQXFBHSWLRTTE-UHFFFAOYSA-N
MW309.34 g/mol
LogP1.82
Rot. Bonds8

About 4-[[2-amino-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoic acid

4-[[2-amino-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoic acid (PubChem CID 89119380) has the molecular formula C15H20FN3O3 and a molecular weight of 309.34 g/mol. Its IUPAC name is 4-[[2-amino-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-amino-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoic acid
PubChem CID89119380
Molecular FormulaC15H20FN3O3
Molecular Weight309.34 g/mol
Exact Mass309.15
IUPAC Name4-[[2-amino-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoic acid
SMILESNc1cc(NCC2CC2)c(F)cc1C(=O)NCCCC(=O)O
InChIInChI=1S/C15H20FN3O3/c16-11-6-10(15(22)18-5-1-2-14(20)21)12(17)7-13(11)19-8-9-3-4-9/h6-7,9,19H,1-5,8,17H2,(H,18,22)(H,20,21)
InChIKeyKBQXFBHSWLRTTE-UHFFFAOYSA-N
XLogP1.82
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoic acid?
The IUPAC name of 4-[[2-amino-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoic acid (CID 89119380) is 4-[[2-amino-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-amino-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-amino-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoic acid is Nc1cc(NCC2CC2)c(F)cc1C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[2-amino-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoic acid?
The InChIKey is KBQXFBHSWLRTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O3/c16-11-6-10(15(22)18-5-1-2-14(20)21)12(17)7-13(11)19-8-9-3-4-9/h6-7,9,19H,1-5,8,17H2,(H,18,22)(H,20,21).
What are the key properties of 4-[[2-amino-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoic acid?
4-[[2-amino-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoic acid has a molecular weight of 309.34 g/mol, XLogP of 1.82, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoic acid is sourced from PubChem (CID 89119380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).