5-[(3,5-dibromobenzoyl)amino]-2-methylpentanoic acid

C13H15Br2NO3 — CID 107971700

IUPAC5-[(3,5-dibromobenzoyl)amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)c1cc(Br)cc(Br)c1)C(=O)O
InChIInChI=1S/C13H15Br2NO3/c1-8(13(18)19)3-2-4-16-12(17)9-5-10(14)7-11(15)6-9/h5-8H,2-4H2,1H3,(H,16,17)(H,18,19)
InChIKeyNJLYTTHCAHXKLD-UHFFFAOYSA-N
MW393.08 g/mol
LogP3.44
Rot. Bonds6

About 5-[(3,5-dibromobenzoyl)amino]-2-methylpentanoic acid

5-[(3,5-dibromobenzoyl)amino]-2-methylpentanoic acid (PubChem CID 107971700) has the molecular formula C13H15Br2NO3 and a molecular weight of 393.08 g/mol. Its IUPAC name is 5-[(3,5-dibromobenzoyl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(3,5-dibromobenzoyl)amino]-2-methylpentanoic acid
PubChem CID107971700
Molecular FormulaC13H15Br2NO3
Molecular Weight393.08 g/mol
Exact Mass390.94
IUPAC Name5-[(3,5-dibromobenzoyl)amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)c1cc(Br)cc(Br)c1)C(=O)O
InChIInChI=1S/C13H15Br2NO3/c1-8(13(18)19)3-2-4-16-12(17)9-5-10(14)7-11(15)6-9/h5-8H,2-4H2,1H3,(H,16,17)(H,18,19)
InChIKeyNJLYTTHCAHXKLD-UHFFFAOYSA-N
XLogP3.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.08
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-bromopyridine-3-carbonyl)amino]-2-methylpentanoic acid
CID 104682071
2-methyl-5-[(3,4,5-trifluorobenzoyl)amino]pentanoic acid
CID 104682373
5-[(3-chloro-5-methylbenzoyl)amino]-2-methylpentanoic acid
CID 113440696
2-methyl-5-[(5-methylfuran-3-carbonyl)amino]pentanoic acid
CID 114819196
2-methyl-5-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 104681984
4-[(5-bromopyridine-3-carbonyl)amino]-2-methylbutanoic acid
CID 80538521
5-[(3-amino-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 112547774
5-[(3-carbamoylbenzoyl)amino]-2-methylpentanoic acid
CID 104682792
5-[(3-fluoro-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 104682472
5-[[4-(dimethylamino)benzoyl]amino]-2-methylpentanoic acid
CID 104682533
5-[[2-(3-bromophenyl)acetyl]amino]-2-methylpentanoic acid
CID 113440578
5-[(2-bromo-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 113440669

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dibromobenzoyl)amino]-2-methylpentanoic acid?
The IUPAC name of 5-[(3,5-dibromobenzoyl)amino]-2-methylpentanoic acid (CID 107971700) is 5-[(3,5-dibromobenzoyl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(3,5-dibromobenzoyl)amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[(3,5-dibromobenzoyl)amino]-2-methylpentanoic acid is CC(CCCNC(=O)c1cc(Br)cc(Br)c1)C(=O)O.
What is the InChIKey of 5-[(3,5-dibromobenzoyl)amino]-2-methylpentanoic acid?
The InChIKey is NJLYTTHCAHXKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO3/c1-8(13(18)19)3-2-4-16-12(17)9-5-10(14)7-11(15)6-9/h5-8H,2-4H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-[(3,5-dibromobenzoyl)amino]-2-methylpentanoic acid?
5-[(3,5-dibromobenzoyl)amino]-2-methylpentanoic acid has a molecular weight of 393.08 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dibromobenzoyl)amino]-2-methylpentanoic acid is sourced from PubChem (CID 107971700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).