2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid

C11H12Br2N2O3 — CID 63112369

IUPAC2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid
SMILESCC(CN)C(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C11H12Br2N2O3/c1-5(4-14)10(16)15-9-7(11(17)18)2-6(12)3-8(9)13/h2-3,5H,4,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyVYSKTZLIZKPFPI-UHFFFAOYSA-N
MW380.04 g/mol
LogP2.44
Rot. Bonds4

About 2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid

2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid (PubChem CID 63112369) has the molecular formula C11H12Br2N2O3 and a molecular weight of 380.04 g/mol. Its IUPAC name is 2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid.

Molecular Properties

Compound Name2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid
PubChem CID63112369
Molecular FormulaC11H12Br2N2O3
Molecular Weight380.04 g/mol
Exact Mass377.92
IUPAC Name2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid
SMILESCC(CN)C(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C11H12Br2N2O3/c1-5(4-14)10(16)15-9-7(11(17)18)2-6(12)3-8(9)13/h2-3,5H,4,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyVYSKTZLIZKPFPI-UHFFFAOYSA-N
XLogP2.44
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.04
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-amino-3-methylbutanoyl)amino]-3,5-dibromobenzoic acid
CID 81080755
3,5-dibromo-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 63112323
3-amino-N-(4-bromo-2,6-dichlorophenyl)-2-methylpropanamide
CID 62671003
2-[(3-amino-2-methylpropanoyl)amino]-3,5-dichlorobenzoic acid
CID 62670541
3-amino-N-(2,4-dibromophenyl)-2-methylpropanamide
CID 62669244
3,5-dibromo-2-(2-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 63112216
ethyl 3,5-dibromo-2-(2-methylpropanoylamino)benzoate
CID 1268774
3,5-dibromo-2-[2-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 63112153
3,5-dibromo-2-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
CID 63112320
3,5-dibromo-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid
CID 63958629
3,5-dibromo-2-(propan-2-ylsulfonylamino)benzoic acid
CID 63111776
3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid
CID 83019246

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid?
The IUPAC name of 2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid (CID 63112369) is 2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid.
What is the SMILES notation for 2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid?
The canonical SMILES for 2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid is CC(CN)C(=O)Nc1c(Br)cc(Br)cc1C(=O)O.
What is the InChIKey of 2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid?
The InChIKey is VYSKTZLIZKPFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2N2O3/c1-5(4-14)10(16)15-9-7(11(17)18)2-6(12)3-8(9)13/h2-3,5H,4,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid?
2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid has a molecular weight of 380.04 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid is sourced from PubChem (CID 63112369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).