2-[butan-2-yl-(2,5-dibromobenzoyl)amino]acetic acid

C13H15Br2NO3 — CID 114367924

IUPAC2-[butan-2-yl-(2,5-dibromobenzoyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C13H15Br2NO3/c1-3-8(2)16(7-12(17)18)13(19)10-6-9(14)4-5-11(10)15/h4-6,8H,3,7H2,1-2H3,(H,17,18)
InChIKeyYIDDRHVHCOKKTO-UHFFFAOYSA-N
MW393.08 g/mol
LogP3.54
Rot. Bonds5

About 2-[butan-2-yl-(2,5-dibromobenzoyl)amino]acetic acid

2-[butan-2-yl-(2,5-dibromobenzoyl)amino]acetic acid (PubChem CID 114367924) has the molecular formula C13H15Br2NO3 and a molecular weight of 393.08 g/mol. Its IUPAC name is 2-[butan-2-yl-(2,5-dibromobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-(2,5-dibromobenzoyl)amino]acetic acid
PubChem CID114367924
Molecular FormulaC13H15Br2NO3
Molecular Weight393.08 g/mol
Exact Mass390.94
IUPAC Name2-[butan-2-yl-(2,5-dibromobenzoyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C13H15Br2NO3/c1-3-8(2)16(7-12(17)18)13(19)10-6-9(14)4-5-11(10)15/h4-6,8H,3,7H2,1-2H3,(H,17,18)
InChIKeyYIDDRHVHCOKKTO-UHFFFAOYSA-N
XLogP3.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.08
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[butan-2-yl-(2,5-dibromobenzoyl)amino]acetic 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-[butan-2-yl-(2,4-dibromobenzoyl)amino]acetic acid
CID 107937793
2-[(2,5-dibromobenzoyl)-methylamino]acetic acid
CID 114367825
2,4-dibromo-N-butan-2-yl-N-ethylbenzamide
CID 107951577
2-[(6-bromo-1H-indole-2-carbonyl)-butan-2-ylamino]acetic acid
CID 119955170
2-[(4-amino-2-fluorobenzoyl)-butan-2-ylamino]acetic acid
CID 107794261
2,5-dibromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 114371576
2-[butan-2-yl-(2,4-difluorobenzoyl)amino]acetic acid
CID 54925865
2-[butan-2-yl-(2-chloro-5-hydroxybenzoyl)amino]acetic acid
CID 106500217
2-[[2-(4-bromophenyl)acetyl]-butan-2-ylamino]acetic acid
CID 54925961
2-[(3-bromo-4-methoxybenzoyl)-butan-2-ylamino]acetic acid
CID 60829055
4-bromo-N-butan-2-yl-N-ethyl-2-fluorobenzamide
CID 43274768
2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid
CID 60828869

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(2,5-dibromobenzoyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-(2,5-dibromobenzoyl)amino]acetic acid (CID 114367924) is 2-[butan-2-yl-(2,5-dibromobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-(2,5-dibromobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-(2,5-dibromobenzoyl)amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 2-[butan-2-yl-(2,5-dibromobenzoyl)amino]acetic acid?
The InChIKey is YIDDRHVHCOKKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO3/c1-3-8(2)16(7-12(17)18)13(19)10-6-9(14)4-5-11(10)15/h4-6,8H,3,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[butan-2-yl-(2,5-dibromobenzoyl)amino]acetic acid?
2-[butan-2-yl-(2,5-dibromobenzoyl)amino]acetic acid has a molecular weight of 393.08 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-(2,5-dibromobenzoyl)amino]acetic acid is sourced from PubChem (CID 114367924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).