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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Related Compounds

2-[(5-fluoro-2-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-7-carboxylic acid
CID 11348472
3-oxo-2-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-indazole-7-carboxylic Acid
CID 11485772
5-((2,4-Dioxo-3,4-dihydroquinazolin-1(2H)-yl)methyl)-2-fluorobenzoic acid
CID 68359333
2-fluoro-5-((5-fluoro-2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)methyl)benzoic acid
CID 68388690
6-fluoro-1-(3-carboxybenzyl)quinazoline-2,4(1H,3H)-dione
CID 68388768
3-[(7-Fluoro-2,4-dioxoquinazolin-1-yl)methyl]benzoic acid
CID 68388891
2-Fluoro-5-((6-fluoro-2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)methyl)benzoic acid
CID 68388908
3-[(2,4-Dioxoquinazolin-1-yl)methyl]-4-fluorobenzoic acid
CID 68388917
1-(3-carboxy-5-fluorobenzyl)quinazoline-2,4(1H,3H)-dione
CID 68388932
1-(3-carboxy-4-fluorobenzyl)-6-methylquinazoline-2,4(1H,3H)-dione
CID 68388966
6-fluoro-1-(3-carboxy-6-fluorobenzyl)quinazoline-2,4(1H,3H)-dione
CID 68388971
3-[(8-Fluoro-2,4-dioxoquinazolin-1-yl)methyl]benzoic acid
CID 68388974

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).