3-[(3-amino-5,5-dimethylhexanoyl)amino]-4-bromobenzoic acid

C15H21BrN2O3 — CID 107813538

IUPAC3-[(3-amino-5,5-dimethylhexanoyl)amino]-4-bromobenzoic acid
SMILESCC(C)(C)CC(N)CC(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C15H21BrN2O3/c1-15(2,3)8-10(17)7-13(19)18-12-6-9(14(20)21)4-5-11(12)16/h4-6,10H,7-8,17H2,1-3H3,(H,18,19)(H,20,21)
InChIKeySSXRHMHVLYYTFT-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.24
Rot. Bonds5

About 3-[(3-amino-5,5-dimethylhexanoyl)amino]-4-bromobenzoic acid

3-[(3-amino-5,5-dimethylhexanoyl)amino]-4-bromobenzoic acid (PubChem CID 107813538) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 3-[(3-amino-5,5-dimethylhexanoyl)amino]-4-bromobenzoic acid.

Molecular Properties

Compound Name3-[(3-amino-5,5-dimethylhexanoyl)amino]-4-bromobenzoic acid
PubChem CID107813538
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name3-[(3-amino-5,5-dimethylhexanoyl)amino]-4-bromobenzoic acid
SMILESCC(C)(C)CC(N)CC(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C15H21BrN2O3/c1-15(2,3)8-10(17)7-13(19)18-12-6-9(14(20)21)4-5-11(12)16/h4-6,10H,7-8,17H2,1-3H3,(H,18,19)(H,20,21)
InChIKeySSXRHMHVLYYTFT-UHFFFAOYSA-N
XLogP3.24
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-(3,5,5-trimethylhexanoylamino)benzoic acid
CID 107812441
3-amino-N-(3-bromo-2-methylphenyl)-5,5-dimethylhexanamide
CID 107625116
4-bromo-3-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 107813544
3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid
CID 114003951
4-bromo-3-(butanoylamino)benzoic acid
CID 91688246
3-[(2-amino-2-methylpropanoyl)amino]-4-bromobenzoic acid
CID 107813574
3-[(3-amino-2,2-dimethylpropanoyl)amino]-4-bromobenzoic acid
CID 107813469
4-bromo-3-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 114003942
3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-bromobenzoic acid
CID 107813419
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
4-hydroxy-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 107264758
4-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 63834626

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-5,5-dimethylhexanoyl)amino]-4-bromobenzoic acid?
The IUPAC name of 3-[(3-amino-5,5-dimethylhexanoyl)amino]-4-bromobenzoic acid (CID 107813538) is 3-[(3-amino-5,5-dimethylhexanoyl)amino]-4-bromobenzoic acid.
What is the SMILES notation for 3-[(3-amino-5,5-dimethylhexanoyl)amino]-4-bromobenzoic acid?
The canonical SMILES for 3-[(3-amino-5,5-dimethylhexanoyl)amino]-4-bromobenzoic acid is CC(C)(C)CC(N)CC(=O)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 3-[(3-amino-5,5-dimethylhexanoyl)amino]-4-bromobenzoic acid?
The InChIKey is SSXRHMHVLYYTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-15(2,3)8-10(17)7-13(19)18-12-6-9(14(20)21)4-5-11(12)16/h4-6,10H,7-8,17H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(3-amino-5,5-dimethylhexanoyl)amino]-4-bromobenzoic acid?
3-[(3-amino-5,5-dimethylhexanoyl)amino]-4-bromobenzoic acid has a molecular weight of 357.25 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-5,5-dimethylhexanoyl)amino]-4-bromobenzoic acid is sourced from PubChem (CID 107813538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).