4-bromo-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid

C14H17BrN2O4 — CID 60916642

IUPAC4-bromo-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid
SMILESCC(C)(C)C(=O)NCC(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C14H17BrN2O4/c1-14(2,3)13(21)16-7-11(18)17-10-6-8(15)4-5-9(10)12(19)20/h4-6H,7H2,1-3H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeyQBRWHZJZWLRLAJ-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.25
Rot. Bonds4

About 4-bromo-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid

4-bromo-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid (PubChem CID 60916642) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 4-bromo-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid
PubChem CID60916642
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name4-bromo-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid
SMILESCC(C)(C)C(=O)NCC(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C14H17BrN2O4/c1-14(2,3)13(21)16-7-11(18)17-10-6-8(15)4-5-9(10)12(19)20/h4-6H,7H2,1-3H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeyQBRWHZJZWLRLAJ-UHFFFAOYSA-N
XLogP2.25
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
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

4-bromo-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid
CID 79261272
N-[2-(4-bromoanilino)-2-oxoethyl]-2,2-dimethylpropanamide
CID 36899593
4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid
CID 61207874
3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-2-hydroxybenzoic acid
CID 104832910
4-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-2-hydroxybenzoic acid
CID 43358320
4-bromo-2-(2,2-dimethylbut-3-enoylamino)benzoic acid
CID 162649140
4-bromo-2-[4-(methylamino)butanoylamino]benzoic acid
CID 61160936
5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-2-hydroxybenzoic acid
CID 43170102
4-bromo-2-(3-ethoxypropanoylamino)benzoic acid
CID 55091786
4-bromo-2-(3-phenylpropanoylamino)benzoic acid
CID 60915838
2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-methylbenzoic acid
CID 43358371
4-bromo-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid
CID 103205874

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid?
The IUPAC name of 4-bromo-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid (CID 60916642) is 4-bromo-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid?
The canonical SMILES for 4-bromo-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid is CC(C)(C)C(=O)NCC(=O)Nc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid?
The InChIKey is QBRWHZJZWLRLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-14(2,3)13(21)16-7-11(18)17-10-6-8(15)4-5-9(10)12(19)20/h4-6H,7H2,1-3H3,(H,16,21)(H,17,18)(H,19,20).
What are the key properties of 4-bromo-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid?
4-bromo-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid has a molecular weight of 357.20 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid is sourced from PubChem (CID 60916642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).