3-(5-bromo-2-carbamoylanilino)-5,5-dimethylhexanoic acid

C15H21BrN2O3 — CID 114901204

IUPAC3-(5-bromo-2-carbamoylanilino)-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC(CC(=O)O)Nc1cc(Br)ccc1C(N)=O
InChIInChI=1S/C15H21BrN2O3/c1-15(2,3)8-10(7-13(19)20)18-12-6-9(16)4-5-11(12)14(17)21/h4-6,10,18H,7-8H2,1-3H3,(H2,17,21)(H,19,20)
InChIKeyGGRFJNPUJSIVHP-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.24
Rot. Bonds6

About 3-(5-bromo-2-carbamoylanilino)-5,5-dimethylhexanoic acid

3-(5-bromo-2-carbamoylanilino)-5,5-dimethylhexanoic acid (PubChem CID 114901204) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 3-(5-bromo-2-carbamoylanilino)-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2-carbamoylanilino)-5,5-dimethylhexanoic acid
PubChem CID114901204
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name3-(5-bromo-2-carbamoylanilino)-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC(CC(=O)O)Nc1cc(Br)ccc1C(N)=O
InChIInChI=1S/C15H21BrN2O3/c1-15(2,3)8-10(7-13(19)20)18-12-6-9(16)4-5-11(12)14(17)21/h4-6,10,18H,7-8H2,1-3H3,(H2,17,21)(H,19,20)
InChIKeyGGRFJNPUJSIVHP-UHFFFAOYSA-N
XLogP3.24
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
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

3-(5-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid
CID 114901203
2-(5-bromo-2-carbamoylanilino)butanoic acid
CID 114900890
2-[(5-bromo-2-carbamoylanilino)methyl]-3-methylbutanoic acid
CID 114901061
4-bromo-2-[[(1R)-1-phenylethyl]amino]benzamide
CID 125464660
2-(5-bromo-2-carbamoylanilino)-3-methoxypropanoic acid
CID 114901138
3-(5-bromo-2-carbamoylanilino)-2,2,3-trimethylbutanoic acid
CID 114901066
4-bromo-2-[2-(propan-2-ylamino)ethylamino]benzamide
CID 114905463
2-(5-bromo-2-carbamoylanilino)pent-4-ynoic acid
CID 114901176
2-[(2-amino-3-hydroxybutyl)amino]-4-bromobenzamide
CID 114905562
3-[(4-carbamoyl-6-methyl-2-pyridinyl)amino]-5,5-dimethylhexanoic acid
CID 114765592
3-(3-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid
CID 114880360
3-[(3-amino-4-bromobenzoyl)amino]-5,5-dimethylhexanoic acid
CID 107813342

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-carbamoylanilino)-5,5-dimethylhexanoic acid?
The IUPAC name of 3-(5-bromo-2-carbamoylanilino)-5,5-dimethylhexanoic acid (CID 114901204) is 3-(5-bromo-2-carbamoylanilino)-5,5-dimethylhexanoic acid.
What is the SMILES notation for 3-(5-bromo-2-carbamoylanilino)-5,5-dimethylhexanoic acid?
The canonical SMILES for 3-(5-bromo-2-carbamoylanilino)-5,5-dimethylhexanoic acid is CC(C)(C)CC(CC(=O)O)Nc1cc(Br)ccc1C(N)=O.
What is the InChIKey of 3-(5-bromo-2-carbamoylanilino)-5,5-dimethylhexanoic acid?
The InChIKey is GGRFJNPUJSIVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-15(2,3)8-10(7-13(19)20)18-12-6-9(16)4-5-11(12)14(17)21/h4-6,10,18H,7-8H2,1-3H3,(H2,17,21)(H,19,20).
What are the key properties of 3-(5-bromo-2-carbamoylanilino)-5,5-dimethylhexanoic acid?
3-(5-bromo-2-carbamoylanilino)-5,5-dimethylhexanoic acid has a molecular weight of 357.25 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-carbamoylanilino)-5,5-dimethylhexanoic acid is sourced from PubChem (CID 114901204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).