2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3,5-dibromobenzoic acid

C14H16Br2N2O3 — CID 81172576

IUPAC2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3,5-dibromobenzoic acid
SMILESNCC1(CC(=O)Nc2c(Br)cc(Br)cc2C(=O)O)CCC1
InChIInChI=1S/C14H16Br2N2O3/c15-8-4-9(13(20)21)12(10(16)5-8)18-11(19)6-14(7-17)2-1-3-14/h4-5H,1-3,6-7,17H2,(H,18,19)(H,20,21)
InChIKeyAPZJHMDKIFVYRM-UHFFFAOYSA-N
MW420.10 g/mol
LogP3.37
Rot. Bonds5

About 2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3,5-dibromobenzoic acid

2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3,5-dibromobenzoic acid (PubChem CID 81172576) has the molecular formula C14H16Br2N2O3 and a molecular weight of 420.10 g/mol. Its IUPAC name is 2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3,5-dibromobenzoic acid.

Molecular Properties

Compound Name2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3,5-dibromobenzoic acid
PubChem CID81172576
Molecular FormulaC14H16Br2N2O3
Molecular Weight420.10 g/mol
Exact Mass417.95
IUPAC Name2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3,5-dibromobenzoic acid
SMILESNCC1(CC(=O)Nc2c(Br)cc(Br)cc2C(=O)O)CCC1
InChIInChI=1S/C14H16Br2N2O3/c15-8-4-9(13(20)21)12(10(16)5-8)18-11(19)6-14(7-17)2-1-3-14/h4-5H,1-3,6-7,17H2,(H,18,19)(H,20,21)
InChIKeyAPZJHMDKIFVYRM-UHFFFAOYSA-N
XLogP3.37
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.10
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3,5-dibromobenzoic 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-[[2-(1-aminocyclopentyl)acetyl]amino]-3,5-dibromobenzoic acid
CID 64676657
2-[1-(aminomethyl)cyclobutyl]-N-(4-bromo-2-methoxy-6-methylphenyl)acetamide
CID 81172402
3,5-dibromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 63219116
2-[(4-amino-3-methylbutanoyl)amino]-3,5-dibromobenzoic acid
CID 81080755
3,5-dibromo-2-[4-(methylamino)butanoylamino]benzoic acid
CID 63112292
3,5-dibromo-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 55176918
2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid
CID 63112369
2-[1-(aminomethyl)cyclobutyl]-N-(5-bromo-2-cyanophenyl)acetamide
CID 107798155
3,5-dibromo-2-(cycloheptanecarbonylamino)benzoic acid
CID 63405452
2-[1-(aminomethyl)cyclobutyl]-N-pyrimidin-2-ylacetamide
CID 81179251
3,5-dibromo-2-(cyclopropylcarbamoylamino)benzoic acid
CID 55177304
2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid
CID 3259914

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3,5-dibromobenzoic acid?
The IUPAC name of 2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3,5-dibromobenzoic acid (CID 81172576) is 2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3,5-dibromobenzoic acid.
What is the SMILES notation for 2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3,5-dibromobenzoic acid?
The canonical SMILES for 2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3,5-dibromobenzoic acid is NCC1(CC(=O)Nc2c(Br)cc(Br)cc2C(=O)O)CCC1.
What is the InChIKey of 2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3,5-dibromobenzoic acid?
The InChIKey is APZJHMDKIFVYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2N2O3/c15-8-4-9(13(20)21)12(10(16)5-8)18-11(19)6-14(7-17)2-1-3-14/h4-5H,1-3,6-7,17H2,(H,18,19)(H,20,21).
What are the key properties of 2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3,5-dibromobenzoic acid?
2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3,5-dibromobenzoic acid has a molecular weight of 420.10 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3,5-dibromobenzoic acid is sourced from PubChem (CID 81172576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).