2-[(4-amino-3-methylbutanoyl)amino]-3,5-dibromobenzoic acid

C12H14Br2N2O3 — CID 81080755

IUPAC2-[(4-amino-3-methylbutanoyl)amino]-3,5-dibromobenzoic acid
SMILESCC(CN)CC(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C12H14Br2N2O3/c1-6(5-15)2-10(17)16-11-8(12(18)19)3-7(13)4-9(11)14/h3-4,6H,2,5,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyFMKYJTCYRPLIAX-UHFFFAOYSA-N
MW394.06 g/mol
LogP2.83
Rot. Bonds5

About 2-[(4-amino-3-methylbutanoyl)amino]-3,5-dibromobenzoic acid

2-[(4-amino-3-methylbutanoyl)amino]-3,5-dibromobenzoic acid (PubChem CID 81080755) has the molecular formula C12H14Br2N2O3 and a molecular weight of 394.06 g/mol. Its IUPAC name is 2-[(4-amino-3-methylbutanoyl)amino]-3,5-dibromobenzoic acid.

Molecular Properties

Compound Name2-[(4-amino-3-methylbutanoyl)amino]-3,5-dibromobenzoic acid
PubChem CID81080755
Molecular FormulaC12H14Br2N2O3
Molecular Weight394.06 g/mol
Exact Mass391.94
IUPAC Name2-[(4-amino-3-methylbutanoyl)amino]-3,5-dibromobenzoic acid
SMILESCC(CN)CC(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C12H14Br2N2O3/c1-6(5-15)2-10(17)16-11-8(12(18)19)3-7(13)4-9(11)14/h3-4,6H,2,5,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyFMKYJTCYRPLIAX-UHFFFAOYSA-N
XLogP2.83
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.06
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid
CID 63112369
3-methyl-5-oxo-5-(2,4,6-tribromoanilino)pentanoic acid
CID 62965220
5-[(4-amino-3-methylbutanoyl)amino]-2-bromobenzoic acid
CID 115296390
methyl 2-(3-aminobutanoylamino)-3,5-dibromobenzoate
CID 54863064
3,5-dibromo-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 55176918
3,5-dibromo-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 63112323
3,5-dibromo-2-[4-(methylamino)butanoylamino]benzoic acid
CID 63112292
2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3,5-dibromobenzoic acid
CID 81172576
3,5-dibromo-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid
CID 63958629
2-[[2-(1-aminocyclopentyl)acetyl]amino]-3,5-dibromobenzoic acid
CID 64676657
3,5-dibromo-2-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 63112162
3,5-dibromo-2-[2-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 63112153

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-methylbutanoyl)amino]-3,5-dibromobenzoic acid?
The IUPAC name of 2-[(4-amino-3-methylbutanoyl)amino]-3,5-dibromobenzoic acid (CID 81080755) is 2-[(4-amino-3-methylbutanoyl)amino]-3,5-dibromobenzoic acid.
What is the SMILES notation for 2-[(4-amino-3-methylbutanoyl)amino]-3,5-dibromobenzoic acid?
The canonical SMILES for 2-[(4-amino-3-methylbutanoyl)amino]-3,5-dibromobenzoic acid is CC(CN)CC(=O)Nc1c(Br)cc(Br)cc1C(=O)O.
What is the InChIKey of 2-[(4-amino-3-methylbutanoyl)amino]-3,5-dibromobenzoic acid?
The InChIKey is FMKYJTCYRPLIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N2O3/c1-6(5-15)2-10(17)16-11-8(12(18)19)3-7(13)4-9(11)14/h3-4,6H,2,5,15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(4-amino-3-methylbutanoyl)amino]-3,5-dibromobenzoic acid?
2-[(4-amino-3-methylbutanoyl)amino]-3,5-dibromobenzoic acid has a molecular weight of 394.06 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3-methylbutanoyl)amino]-3,5-dibromobenzoic acid is sourced from PubChem (CID 81080755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).