5-(3-aminopropylcarbamoylamino)-2-fluorobenzoic acid

C11H14FN3O3 — CID 62273492

IUPAC5-(3-aminopropylcarbamoylamino)-2-fluorobenzoic acid
SMILESNCCCNC(=O)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C11H14FN3O3/c12-9-3-2-7(6-8(9)10(16)17)15-11(18)14-5-1-4-13/h2-3,6H,1,4-5,13H2,(H,16,17)(H2,14,15,18)
InChIKeyKCXCUYNFRVXXBU-UHFFFAOYSA-N
MW255.25 g/mol
LogP0.99
Rot. Bonds5

About 5-(3-aminopropylcarbamoylamino)-2-fluorobenzoic acid

5-(3-aminopropylcarbamoylamino)-2-fluorobenzoic acid (PubChem CID 62273492) has the molecular formula C11H14FN3O3 and a molecular weight of 255.25 g/mol. Its IUPAC name is 5-(3-aminopropylcarbamoylamino)-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-(3-aminopropylcarbamoylamino)-2-fluorobenzoic acid
PubChem CID62273492
Molecular FormulaC11H14FN3O3
Molecular Weight255.25 g/mol
Exact Mass255.10
IUPAC Name5-(3-aminopropylcarbamoylamino)-2-fluorobenzoic acid
SMILESNCCCNC(=O)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C11H14FN3O3/c12-9-3-2-7(6-8(9)10(16)17)15-11(18)14-5-1-4-13/h2-3,6H,1,4-5,13H2,(H,16,17)(H2,14,15,18)
InChIKeyKCXCUYNFRVXXBU-UHFFFAOYSA-N
XLogP0.99
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-amino-2-oxoethyl)carbamoylamino]-2-fluorobenzoic acid
CID 61187824
5-(4-aminobutanoylamino)-2-fluorobenzoic acid
CID 43712178
4-(2-aminoethylcarbamoylamino)-2-fluorobenzoic acid
CID 107796038
2-fluoro-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61196451
4-[(3-acetyl-4-fluorophenyl)carbamoylamino]butanoic acid
CID 122093225
2-fluoro-5-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid
CID 61190854
5-[(4-chlorophenyl)carbamoylamino]-2-fluorobenzoic acid
CID 60827610
2-fluoro-4-(pentylcarbamoylamino)benzoic acid
CID 107795733
2-fluoro-5-(propylcarbamoylamino)benzamide
CID 47203145
5-(cyclobutylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 61199881
2-fluoro-5-(2-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 113466748
15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid
CID 148926172

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropylcarbamoylamino)-2-fluorobenzoic acid?
The IUPAC name of 5-(3-aminopropylcarbamoylamino)-2-fluorobenzoic acid (CID 62273492) is 5-(3-aminopropylcarbamoylamino)-2-fluorobenzoic acid.
What is the SMILES notation for 5-(3-aminopropylcarbamoylamino)-2-fluorobenzoic acid?
The canonical SMILES for 5-(3-aminopropylcarbamoylamino)-2-fluorobenzoic acid is NCCCNC(=O)Nc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-(3-aminopropylcarbamoylamino)-2-fluorobenzoic acid?
The InChIKey is KCXCUYNFRVXXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O3/c12-9-3-2-7(6-8(9)10(16)17)15-11(18)14-5-1-4-13/h2-3,6H,1,4-5,13H2,(H,16,17)(H2,14,15,18).
What are the key properties of 5-(3-aminopropylcarbamoylamino)-2-fluorobenzoic acid?
5-(3-aminopropylcarbamoylamino)-2-fluorobenzoic acid has a molecular weight of 255.25 g/mol, XLogP of 0.99, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropylcarbamoylamino)-2-fluorobenzoic acid is sourced from PubChem (CID 62273492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).