5-bromo-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid

C14H19BrN2O4 — CID 65048226

IUPAC5-bromo-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid
SMILESCOCC(NC(=O)Nc1ccc(Br)cc1C(=O)O)C(C)C
InChIInChI=1S/C14H19BrN2O4/c1-8(2)12(7-21-3)17-14(20)16-11-5-4-9(15)6-10(11)13(18)19/h4-6,8,12H,7H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyUZNMTVLFYOGXHV-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.94
Rot. Bonds6

About 5-bromo-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid

5-bromo-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid (PubChem CID 65048226) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is 5-bromo-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid
PubChem CID65048226
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Name5-bromo-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid
SMILESCOCC(NC(=O)Nc1ccc(Br)cc1C(=O)O)C(C)C
InChIInChI=1S/C14H19BrN2O4/c1-8(2)12(7-21-3)17-14(20)16-11-5-4-9(15)6-10(11)13(18)19/h4-6,8,12H,7H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyUZNMTVLFYOGXHV-UHFFFAOYSA-N
XLogP2.94
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid
CID 115296955
3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-methylbenzoic acid
CID 65048714
4-fluoro-3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid
CID 65048172
5-hydroxy-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid
CID 61471337
5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid
CID 61470803
5-bromo-2-(1-cyclopropylbutan-2-ylcarbamoylamino)benzoic acid
CID 63993787
2-[(3-amino-2-methylbutanoyl)amino]-5-bromobenzoic acid
CID 113416305
5-bromo-2-(2-methylsulfonylpropanoylamino)benzoic acid
CID 104517555
5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 114895973
5-bromo-2-(3-methylbutan-2-ylamino)benzoic acid
CID 114895417
2-(3,3-dimethylbutan-2-ylcarbamoylamino)-5-methoxybenzoic acid
CID 104829305
1-(4-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 111473320

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid?
The IUPAC name of 5-bromo-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid (CID 65048226) is 5-bromo-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 5-bromo-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid is COCC(NC(=O)Nc1ccc(Br)cc1C(=O)O)C(C)C.
What is the InChIKey of 5-bromo-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid?
The InChIKey is UZNMTVLFYOGXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-8(2)12(7-21-3)17-14(20)16-11-5-4-9(15)6-10(11)13(18)19/h4-6,8,12H,7H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-bromo-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid?
5-bromo-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid has a molecular weight of 359.22 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 65048226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).