3-[(3-amino-4-bromobenzoyl)amino]-5,5-dimethylhexanoic acid

C15H21BrN2O3 — CID 107813342

IUPAC3-[(3-amino-4-bromobenzoyl)amino]-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC(CC(=O)O)NC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C15H21BrN2O3/c1-15(2,3)8-10(7-13(19)20)18-14(21)9-4-5-11(16)12(17)6-9/h4-6,10H,7-8,17H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyMEBCNMXDMPXZJN-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.04
Rot. Bonds5

About 3-[(3-amino-4-bromobenzoyl)amino]-5,5-dimethylhexanoic acid

3-[(3-amino-4-bromobenzoyl)amino]-5,5-dimethylhexanoic acid (PubChem CID 107813342) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 3-[(3-amino-4-bromobenzoyl)amino]-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name3-[(3-amino-4-bromobenzoyl)amino]-5,5-dimethylhexanoic acid
PubChem CID107813342
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name3-[(3-amino-4-bromobenzoyl)amino]-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC(CC(=O)O)NC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C15H21BrN2O3/c1-15(2,3)8-10(7-13(19)20)18-14(21)9-4-5-11(16)12(17)6-9/h4-6,10H,7-8,17H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyMEBCNMXDMPXZJN-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 107812985
3-amino-4-bromo-N-(1-phenylethyl)benzamide
CID 61090554
3-amino-4-bromo-N-(2-hydroxypropyl)benzamide
CID 61094213
3-amino-4-bromo-N-[(2R)-2-hydroxypropyl]benzamide
CID 107211110
3-amino-4-bromo-N-(2-hydroxy-2,4-dimethylpentyl)benzamide
CID 66179269
3-amino-4-bromo-N-(2-methylpropyl)benzamide
CID 39369897
2-[(3-amino-4-bromobenzoyl)amino]-2-ethylbutanoic acid
CID 107813199
3-amino-4-bromo-N-(2-methyl-2-phenylpropyl)benzamide
CID 61139412
3-amino-4-bromo-N-[1-(diethylamino)-1-oxopropan-2-yl]benzamide
CID 115597576
3-amino-4-bromo-N-ethoxybenzamide
CID 107813148
3-amino-4-bromo-N-[(1R)-1-pyridin-2-ylethyl]benzamide
CID 107813259
3-amino-4-bromo-N-methylsulfonylbenzamide
CID 107813359

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-4-bromobenzoyl)amino]-5,5-dimethylhexanoic acid?
The IUPAC name of 3-[(3-amino-4-bromobenzoyl)amino]-5,5-dimethylhexanoic acid (CID 107813342) is 3-[(3-amino-4-bromobenzoyl)amino]-5,5-dimethylhexanoic acid.
What is the SMILES notation for 3-[(3-amino-4-bromobenzoyl)amino]-5,5-dimethylhexanoic acid?
The canonical SMILES for 3-[(3-amino-4-bromobenzoyl)amino]-5,5-dimethylhexanoic acid is CC(C)(C)CC(CC(=O)O)NC(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 3-[(3-amino-4-bromobenzoyl)amino]-5,5-dimethylhexanoic acid?
The InChIKey is MEBCNMXDMPXZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-15(2,3)8-10(7-13(19)20)18-14(21)9-4-5-11(16)12(17)6-9/h4-6,10H,7-8,17H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 3-[(3-amino-4-bromobenzoyl)amino]-5,5-dimethylhexanoic acid?
3-[(3-amino-4-bromobenzoyl)amino]-5,5-dimethylhexanoic acid has a molecular weight of 357.25 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-4-bromobenzoyl)amino]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 107813342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).