2-amino-3-[(5-fluoro-2-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid

C17H16FN3O4 — CID 142955417

IUPAC2-amino-3-[(5-fluoro-2-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid
SMILESCc1ccc(F)cc1CNC(=O)NC(=O)c1cccc(C(=O)O)c1N
InChIInChI=1S/C17H16FN3O4/c1-9-5-6-11(18)7-10(9)8-20-17(25)21-15(22)12-3-2-4-13(14(12)19)16(23)24/h2-7H,8,19H2,1H3,(H,23,24)(H2,20,21,22,25)
InChIKeyHTFKTZLKCXAACX-UHFFFAOYSA-N
MW345.33 g/mol
LogP2.05
Rot. Bonds4

About 2-amino-3-[(5-fluoro-2-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid

2-amino-3-[(5-fluoro-2-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid (PubChem CID 142955417) has the molecular formula C17H16FN3O4 and a molecular weight of 345.33 g/mol. Its IUPAC name is 2-amino-3-[(5-fluoro-2-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-amino-3-[(5-fluoro-2-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid
PubChem CID142955417
Molecular FormulaC17H16FN3O4
Molecular Weight345.33 g/mol
Exact Mass345.11
IUPAC Name2-amino-3-[(5-fluoro-2-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid
SMILESCc1ccc(F)cc1CNC(=O)NC(=O)c1cccc(C(=O)O)c1N
InChIInChI=1S/C17H16FN3O4/c1-9-5-6-11(18)7-10(9)8-20-17(25)21-15(22)12-3-2-4-13(14(12)19)16(23)24/h2-7H,8,19H2,1H3,(H,23,24)(H2,20,21,22,25)
InChIKeyHTFKTZLKCXAACX-UHFFFAOYSA-N
XLogP2.05
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 52.05
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 2-amino-3-[(5-fluoro-2-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid?
The IUPAC name of 2-amino-3-[(5-fluoro-2-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid (CID 142955417) is 2-amino-3-[(5-fluoro-2-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-amino-3-[(5-fluoro-2-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid?
The canonical SMILES for 2-amino-3-[(5-fluoro-2-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid is Cc1ccc(F)cc1CNC(=O)NC(=O)c1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-[(5-fluoro-2-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid?
The InChIKey is HTFKTZLKCXAACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O4/c1-9-5-6-11(18)7-10(9)8-20-17(25)21-15(22)12-3-2-4-13(14(12)19)16(23)24/h2-7H,8,19H2,1H3,(H,23,24)(H2,20,21,22,25).
What are the key properties of 2-amino-3-[(5-fluoro-2-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid?
2-amino-3-[(5-fluoro-2-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid has a molecular weight of 345.33 g/mol, XLogP of 2.05, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(5-fluoro-2-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid is sourced from PubChem (CID 142955417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).