2-[(3-amino-2-methylbutanoyl)amino]-5-bromobenzoic acid

C12H15BrN2O3 — CID 113416305

IUPAC2-[(3-amino-2-methylbutanoyl)amino]-5-bromobenzoic acid
SMILESCC(N)C(C)C(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-6(7(2)14)11(16)15-10-4-3-8(13)5-9(10)12(17)18/h3-7H,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyYJYAQRQFDREZAB-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.07
Rot. Bonds4

About 2-[(3-amino-2-methylbutanoyl)amino]-5-bromobenzoic acid

2-[(3-amino-2-methylbutanoyl)amino]-5-bromobenzoic acid (PubChem CID 113416305) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 2-[(3-amino-2-methylbutanoyl)amino]-5-bromobenzoic acid.

Molecular Properties

Compound Name2-[(3-amino-2-methylbutanoyl)amino]-5-bromobenzoic acid
PubChem CID113416305
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name2-[(3-amino-2-methylbutanoyl)amino]-5-bromobenzoic acid
SMILESCC(N)C(C)C(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-6(7(2)14)11(16)15-10-4-3-8(13)5-9(10)12(17)18/h3-7H,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyYJYAQRQFDREZAB-UHFFFAOYSA-N
XLogP2.07
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(2-methylsulfonylpropanoylamino)benzoic acid
CID 104517555
5-bromo-2-(carbamoylamino)benzoic acid
CID 54593537
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5-bromobenzoic acid
CID 104908326
5-bromo-2-[[ethyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 62072477
5-bromo-2-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 62073341
5-bromo-2-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid
CID 62072988
5-bromo-2-(3-methylbutan-2-ylamino)benzoic acid
CID 114895417
N-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide
CID 82703957
5-bromo-2-[(4-propan-2-ylbenzoyl)amino]benzoic acid
CID 45434078
2-[(2-amino-2-oxoethyl)carbamoylamino]-5-bromobenzoic acid
CID 62075045
5-bromo-2-(butanoylamino)benzoic acid
CID 12631812
2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxybenzoic acid
CID 61406263

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2-methylbutanoyl)amino]-5-bromobenzoic acid?
The IUPAC name of 2-[(3-amino-2-methylbutanoyl)amino]-5-bromobenzoic acid (CID 113416305) is 2-[(3-amino-2-methylbutanoyl)amino]-5-bromobenzoic acid.
What is the SMILES notation for 2-[(3-amino-2-methylbutanoyl)amino]-5-bromobenzoic acid?
The canonical SMILES for 2-[(3-amino-2-methylbutanoyl)amino]-5-bromobenzoic acid is CC(N)C(C)C(=O)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 2-[(3-amino-2-methylbutanoyl)amino]-5-bromobenzoic acid?
The InChIKey is YJYAQRQFDREZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-6(7(2)14)11(16)15-10-4-3-8(13)5-9(10)12(17)18/h3-7H,14H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(3-amino-2-methylbutanoyl)amino]-5-bromobenzoic acid?
2-[(3-amino-2-methylbutanoyl)amino]-5-bromobenzoic acid has a molecular weight of 315.17 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2-methylbutanoyl)amino]-5-bromobenzoic acid is sourced from PubChem (CID 113416305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).