2-[(2-acetamido-3-methylbutanoyl)amino]-4-bromobenzoic acid

C14H17BrN2O4 — CID 60916925

IUPAC2-[(2-acetamido-3-methylbutanoyl)amino]-4-bromobenzoic acid
SMILESCC(=O)NC(C(=O)Nc1cc(Br)ccc1C(=O)O)C(C)C
InChIInChI=1S/C14H17BrN2O4/c1-7(2)12(16-8(3)18)13(19)17-11-6-9(15)4-5-10(11)14(20)21/h4-7,12H,1-3H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyJYHGEUWLGAOJBX-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.25
Rot. Bonds5

About 2-[(2-acetamido-3-methylbutanoyl)amino]-4-bromobenzoic acid

2-[(2-acetamido-3-methylbutanoyl)amino]-4-bromobenzoic acid (PubChem CID 60916925) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 2-[(2-acetamido-3-methylbutanoyl)amino]-4-bromobenzoic acid.

Molecular Properties

Compound Name2-[(2-acetamido-3-methylbutanoyl)amino]-4-bromobenzoic acid
PubChem CID60916925
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name2-[(2-acetamido-3-methylbutanoyl)amino]-4-bromobenzoic acid
SMILESCC(=O)NC(C(=O)Nc1cc(Br)ccc1C(=O)O)C(C)C
InChIInChI=1S/C14H17BrN2O4/c1-7(2)12(16-8(3)18)13(19)17-11-6-9(15)4-5-10(11)14(20)21/h4-7,12H,1-3H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyJYHGEUWLGAOJBX-UHFFFAOYSA-N
XLogP2.25
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-acetamido-3-methylbutanoyl)amino]-4-chlorobenzoic acid
CID 43354284
2-[(2-acetamido-3-methylbutanoyl)amino]-5-methylbenzoic acid
CID 43172076
2-acetamido-N-(4-bromophenyl)-3-methylbutanamide
CID 17391080
4-bromo-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 61479101
4-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoic acid
CID 61398318
(2R)-2-acetamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide
CID 26008291
4-bromo-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid
CID 61202518
4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid
CID 61207874
4-bromo-2-(methylamino)benzoic acid
CID 13384102
methyl 4-bromo-2-(2-methoxypropanoylamino)benzoate
CID 126841119
2-[(3-amino-2-methylbutanoyl)amino]-5-bromobenzoic acid
CID 113416305
4-bromo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
CID 64686873

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-3-methylbutanoyl)amino]-4-bromobenzoic acid?
The IUPAC name of 2-[(2-acetamido-3-methylbutanoyl)amino]-4-bromobenzoic acid (CID 60916925) is 2-[(2-acetamido-3-methylbutanoyl)amino]-4-bromobenzoic acid.
What is the SMILES notation for 2-[(2-acetamido-3-methylbutanoyl)amino]-4-bromobenzoic acid?
The canonical SMILES for 2-[(2-acetamido-3-methylbutanoyl)amino]-4-bromobenzoic acid is CC(=O)NC(C(=O)Nc1cc(Br)ccc1C(=O)O)C(C)C.
What is the InChIKey of 2-[(2-acetamido-3-methylbutanoyl)amino]-4-bromobenzoic acid?
The InChIKey is JYHGEUWLGAOJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-7(2)12(16-8(3)18)13(19)17-11-6-9(15)4-5-10(11)14(20)21/h4-7,12H,1-3H3,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 2-[(2-acetamido-3-methylbutanoyl)amino]-4-bromobenzoic acid?
2-[(2-acetamido-3-methylbutanoyl)amino]-4-bromobenzoic acid has a molecular weight of 357.20 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamido-3-methylbutanoyl)amino]-4-bromobenzoic acid is sourced from PubChem (CID 60916925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).