5-bromo-2-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]benzoic acid

C15H21BrN2O3 — CID 62073341

IUPAC5-bromo-2-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]benzoic acid
SMILESCC(C)CN(C(=O)Nc1ccc(Br)cc1C(=O)O)C(C)C
InChIInChI=1S/C15H21BrN2O3/c1-9(2)8-18(10(3)4)15(21)17-13-6-5-11(16)7-12(13)14(19)20/h5-7,9-10H,8H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyMYNSTNRZFULZNG-UHFFFAOYSA-N
MW357.25 g/mol
LogP4.05
Rot. Bonds5

About 5-bromo-2-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]benzoic acid

5-bromo-2-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]benzoic acid (PubChem CID 62073341) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 5-bromo-2-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]benzoic acid
PubChem CID62073341
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name5-bromo-2-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]benzoic acid
SMILESCC(C)CN(C(=O)Nc1ccc(Br)cc1C(=O)O)C(C)C
InChIInChI=1S/C15H21BrN2O3/c1-9(2)8-18(10(3)4)15(21)17-13-6-5-11(16)7-12(13)14(19)20/h5-7,9-10H,8H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyMYNSTNRZFULZNG-UHFFFAOYSA-N
XLogP4.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-[[ethyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 62072477
5-bromo-2-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 62073503
5-bromo-2-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid
CID 62072988
5-bromo-2-(2-methylsulfonylpropanoylamino)benzoic acid
CID 104517555
4-bromo-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 82939588
2-[(3-amino-2-methylbutanoyl)amino]-5-bromobenzoic acid
CID 113416305
5-hydroxy-2-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 61405805
5-bromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
CID 62073672
5-bromo-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]benzoic acid
CID 63699250
5-bromo-2-(4-methylpentan-2-ylamino)benzoic acid
CID 114895457
5-bromo-2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]benzoic acid
CID 114895528
5-hydroxy-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 82939590

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]benzoic acid?
The IUPAC name of 5-bromo-2-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]benzoic acid (CID 62073341) is 5-bromo-2-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 5-bromo-2-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]benzoic acid is CC(C)CN(C(=O)Nc1ccc(Br)cc1C(=O)O)C(C)C.
What is the InChIKey of 5-bromo-2-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]benzoic acid?
The InChIKey is MYNSTNRZFULZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-9(2)8-18(10(3)4)15(21)17-13-6-5-11(16)7-12(13)14(19)20/h5-7,9-10H,8H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 5-bromo-2-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]benzoic acid?
5-bromo-2-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]benzoic acid has a molecular weight of 357.25 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 62073341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).