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

C13H15Br2NO3 — CID 114022455

IUPAC2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1cc(Br)cc(Br)c1)C(=O)O
InChIInChI=1S/C13H15Br2NO3/c1-3-7(2)11(13(18)19)16-12(17)8-4-9(14)6-10(15)5-8/h4-7,11H,3H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyFLXOJJIXVVTWNA-UHFFFAOYSA-N
MW393.08 g/mol
LogP3.44
Rot. Bonds5

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

2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid (PubChem CID 114022455) has the molecular formula C13H15Br2NO3 and a molecular weight of 393.08 g/mol. Its IUPAC name is 2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid
PubChem CID114022455
Molecular FormulaC13H15Br2NO3
Molecular Weight393.08 g/mol
Exact Mass390.94
IUPAC Name2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1cc(Br)cc(Br)c1)C(=O)O
InChIInChI=1S/C13H15Br2NO3/c1-3-7(2)11(13(18)19)16-12(17)8-4-9(14)6-10(15)5-8/h4-7,11H,3H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyFLXOJJIXVVTWNA-UHFFFAOYSA-N
XLogP3.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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

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Related Compounds

2-[(3,5-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107702327
(2R,3S)-2-[(5-bromopyridine-3-carbonyl)amino]-3-methylpentanoic acid
CID 28979309
(2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid
CID 61172002
2-[(3-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 104850643
(2S,3S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylpentanoic acid
CID 120686080
(2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid
CID 119193795
3-bromo-5-methyl-N-(3-methylpentan-2-yl)benzamide
CID 104852533
(2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107728036
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
(2R,3S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 51541225
3,5-dibromo-N-(2-methylpentan-3-yl)benzamide
CID 107980373
(2S)-2-[(4-bromo-2-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 61172061

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid?
The IUPAC name of 2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid (CID 114022455) is 2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)c1cc(Br)cc(Br)c1)C(=O)O.
What is the InChIKey of 2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid?
The InChIKey is FLXOJJIXVVTWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO3/c1-3-7(2)11(13(18)19)16-12(17)8-4-9(14)6-10(15)5-8/h4-7,11H,3H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid?
2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid has a molecular weight of 393.08 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 114022455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).