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

C14H19BrN2O4 — CID 115296955

IUPAC2-bromo-5-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid
SMILESCOCC(NC(=O)Nc1ccc(Br)c(C(=O)O)c1)C(C)C
InChIInChI=1S/C14H19BrN2O4/c1-8(2)12(7-21-3)17-14(20)16-9-4-5-11(15)10(6-9)13(18)19/h4-6,8,12H,7H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyAJTXFPSYZALVLQ-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.94
Rot. Bonds6

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

2-bromo-5-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid (PubChem CID 115296955) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is 2-bromo-5-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid
PubChem CID115296955
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Name2-bromo-5-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid
SMILESCOCC(NC(=O)Nc1ccc(Br)c(C(=O)O)c1)C(C)C
InChIInChI=1S/C14H19BrN2O4/c1-8(2)12(7-21-3)17-14(20)16-9-4-5-11(15)10(6-9)13(18)19/h4-6,8,12H,7H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyAJTXFPSYZALVLQ-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-5-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 113281201
2-bromo-5-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]benzoic acid
CID 115296804
5-bromo-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid
CID 65048226
2-bromo-5-(2-methoxypropylcarbamoylamino)benzoic acid
CID 102699767
2-bromo-5-(but-3-en-2-ylcarbamoylamino)benzoic acid
CID 113480363
2-bromo-5-(heptan-2-ylcarbamoylamino)benzoic acid
CID 115296797
2-bromo-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide
CID 81002971
2-bromo-5-(2-methylpropanoylamino)benzoic acid
CID 115295746
2-bromo-5-(1-thiophen-2-ylethylcarbamoylamino)benzoic acid
CID 115296717
2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid
CID 115295945
2-[(4-bromo-3-methylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81084105
2-bromo-5-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232534

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid?
The IUPAC name of 2-bromo-5-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid (CID 115296955) is 2-bromo-5-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 2-bromo-5-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid is COCC(NC(=O)Nc1ccc(Br)c(C(=O)O)c1)C(C)C.
What is the InChIKey of 2-bromo-5-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid?
The InChIKey is AJTXFPSYZALVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-8(2)12(7-21-3)17-14(20)16-9-4-5-11(15)10(6-9)13(18)19/h4-6,8,12H,7H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-bromo-5-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid?
2-bromo-5-[(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 2-bromo-5-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 115296955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).