6-[(5-amino-2-bromobenzoyl)amino]-4-ethylhexanoic acid

C15H21BrN2O3 — CID 115297367

IUPAC6-[(5-amino-2-bromobenzoyl)amino]-4-ethylhexanoic acid
SMILESCCC(CCNC(=O)c1cc(N)ccc1Br)CCC(=O)O
InChIInChI=1S/C15H21BrN2O3/c1-2-10(3-6-14(19)20)7-8-18-15(21)12-9-11(17)4-5-13(12)16/h4-5,9-10H,2-3,6-8,17H2,1H3,(H,18,21)(H,19,20)
InChIKeyIDFVWCWZFOJIQH-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.04
Rot. Bonds8

About 6-[(5-amino-2-bromobenzoyl)amino]-4-ethylhexanoic acid

6-[(5-amino-2-bromobenzoyl)amino]-4-ethylhexanoic acid (PubChem CID 115297367) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 6-[(5-amino-2-bromobenzoyl)amino]-4-ethylhexanoic acid.

Molecular Properties

Compound Name6-[(5-amino-2-bromobenzoyl)amino]-4-ethylhexanoic acid
PubChem CID115297367
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name6-[(5-amino-2-bromobenzoyl)amino]-4-ethylhexanoic acid
SMILESCCC(CCNC(=O)c1cc(N)ccc1Br)CCC(=O)O
InChIInChI=1S/C15H21BrN2O3/c1-2-10(3-6-14(19)20)7-8-18-15(21)12-9-11(17)4-5-13(12)16/h4-5,9-10H,2-3,6-8,17H2,1H3,(H,18,21)(H,19,20)
InChIKeyIDFVWCWZFOJIQH-UHFFFAOYSA-N
XLogP3.04
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
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

(2S)-4-[(5-amino-2-bromobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006881
6-[(3-bromo-4-chlorobenzoyl)amino]-4-ethylhexanoic acid
CID 107997918
4-ethyl-6-[(2-fluoro-3-methylbenzoyl)amino]hexanoic acid
CID 81479895
5-amino-2-bromo-N-[2-[ethyl(methyl)amino]ethyl]benzamide
CID 62635721
6-[(3-bromo-5-chlorobenzoyl)amino]-4-ethylhexanoic acid
CID 107938039
5-amino-2-bromo-N-[(2R)-2-hydroxypropyl]benzamide
CID 107211065
5-amino-2-bromo-N-(2,3-dimethylbutyl)benzamide
CID 64568794
3-[(2-bromo-5-methoxybenzoyl)amino]propanoic acid
CID 24706938
5-amino-2-bromo-N-[2-(dimethylsulfamoyl)ethyl]benzamide
CID 106333048
5-amino-2-bromo-N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 107211516
5-amino-2-bromo-N-hex-5-ynylbenzamide
CID 114158305
5-amino-2-bromo-N-[(2-ethylphenyl)methyl]benzamide
CID 64682347

Frequently Asked Questions

What is the IUPAC name of 6-[(5-amino-2-bromobenzoyl)amino]-4-ethylhexanoic acid?
The IUPAC name of 6-[(5-amino-2-bromobenzoyl)amino]-4-ethylhexanoic acid (CID 115297367) is 6-[(5-amino-2-bromobenzoyl)amino]-4-ethylhexanoic acid.
What is the SMILES notation for 6-[(5-amino-2-bromobenzoyl)amino]-4-ethylhexanoic acid?
The canonical SMILES for 6-[(5-amino-2-bromobenzoyl)amino]-4-ethylhexanoic acid is CCC(CCNC(=O)c1cc(N)ccc1Br)CCC(=O)O.
What is the InChIKey of 6-[(5-amino-2-bromobenzoyl)amino]-4-ethylhexanoic acid?
The InChIKey is IDFVWCWZFOJIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-2-10(3-6-14(19)20)7-8-18-15(21)12-9-11(17)4-5-13(12)16/h4-5,9-10H,2-3,6-8,17H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 6-[(5-amino-2-bromobenzoyl)amino]-4-ethylhexanoic acid?
6-[(5-amino-2-bromobenzoyl)amino]-4-ethylhexanoic acid has a molecular weight of 357.25 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-amino-2-bromobenzoyl)amino]-4-ethylhexanoic acid is sourced from PubChem (CID 115297367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).