3-bromo-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid

C12H15BrN2O3 — CID 63113163

IUPAC3-bromo-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
SMILESCC(C)NCC(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-7(2)14-6-10(16)15-11-8(12(17)18)4-3-5-9(11)13/h3-5,7,14H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOQBDQFMLVXVMCY-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.08
Rot. Bonds5

About 3-bromo-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid

3-bromo-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid (PubChem CID 63113163) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 3-bromo-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
PubChem CID63113163
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name3-bromo-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
SMILESCC(C)NCC(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-7(2)14-6-10(16)15-11-8(12(17)18)4-3-5-9(11)13/h3-5,7,14H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOQBDQFMLVXVMCY-UHFFFAOYSA-N
XLogP2.08
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-bromobenzoic acid
CID 63113236
2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 60842887
3-bromo-2-[(2-phenylacetyl)amino]benzoic acid
CID 63112938
3-bromo-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid
CID 79261010
N-(3-bromo-2-methylphenyl)-2-(propan-2-ylamino)acetamide
CID 107625152
3-bromo-2-(hexanoylamino)benzoic acid
CID 63112965
3-bromo-2-(nonanoylamino)benzoic acid
CID 63405626
3-bromo-2-[[2-(4-hydroxyphenyl)acetyl]amino]benzoic acid
CID 63112944
N-(2,6-dibromo-4-methylphenyl)-2-(propan-2-ylamino)acetamide
CID 54917894
3-bromo-2-[[2-(3-hydroxyphenyl)acetyl]amino]benzoic acid
CID 63112768
2-(2-acetamidopropanoylamino)-3-bromobenzoic acid
CID 63112924
3-bromo-2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]benzoic acid
CID 107147183

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid?
The IUPAC name of 3-bromo-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid (CID 63113163) is 3-bromo-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-bromo-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid?
The canonical SMILES for 3-bromo-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid is CC(C)NCC(=O)Nc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid?
The InChIKey is OQBDQFMLVXVMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-7(2)14-6-10(16)15-11-8(12(17)18)4-3-5-9(11)13/h3-5,7,14H,6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-bromo-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid?
3-bromo-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid has a molecular weight of 315.17 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid is sourced from PubChem (CID 63113163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).