3-(4-bromo-2-carbamoyl-N-methylanilino)propanoic acid

C11H13BrN2O3 — CID 114890015

IUPAC3-(4-bromo-2-carbamoyl-N-methylanilino)propanoic acid
SMILESCN(CCC(=O)O)c1ccc(Br)cc1C(N)=O
InChIInChI=1S/C11H13BrN2O3/c1-14(5-4-10(15)16)9-3-2-7(12)6-8(9)11(13)17/h2-3,6H,4-5H2,1H3,(H2,13,17)(H,15,16)
InChIKeyPXYOVHLXMFVLSE-UHFFFAOYSA-N
MW301.14 g/mol
LogP1.46
Rot. Bonds5

About 3-(4-bromo-2-carbamoyl-N-methylanilino)propanoic acid

3-(4-bromo-2-carbamoyl-N-methylanilino)propanoic acid (PubChem CID 114890015) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is 3-(4-bromo-2-carbamoyl-N-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(4-bromo-2-carbamoyl-N-methylanilino)propanoic acid
PubChem CID114890015
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name3-(4-bromo-2-carbamoyl-N-methylanilino)propanoic acid
SMILESCN(CCC(=O)O)c1ccc(Br)cc1C(N)=O
InChIInChI=1S/C11H13BrN2O3/c1-14(5-4-10(15)16)9-3-2-7(12)6-8(9)11(13)17/h2-3,6H,4-5H2,1H3,(H2,13,17)(H,15,16)
InChIKeyPXYOVHLXMFVLSE-UHFFFAOYSA-N
XLogP1.46
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-carbamoyl-N-methylanilino)propanoic acid?
The IUPAC name of 3-(4-bromo-2-carbamoyl-N-methylanilino)propanoic acid (CID 114890015) is 3-(4-bromo-2-carbamoyl-N-methylanilino)propanoic acid.
What is the SMILES notation for 3-(4-bromo-2-carbamoyl-N-methylanilino)propanoic acid?
The canonical SMILES for 3-(4-bromo-2-carbamoyl-N-methylanilino)propanoic acid is CN(CCC(=O)O)c1ccc(Br)cc1C(N)=O.
What is the InChIKey of 3-(4-bromo-2-carbamoyl-N-methylanilino)propanoic acid?
The InChIKey is PXYOVHLXMFVLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-14(5-4-10(15)16)9-3-2-7(12)6-8(9)11(13)17/h2-3,6H,4-5H2,1H3,(H2,13,17)(H,15,16).
What are the key properties of 3-(4-bromo-2-carbamoyl-N-methylanilino)propanoic acid?
3-(4-bromo-2-carbamoyl-N-methylanilino)propanoic acid has a molecular weight of 301.14 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-carbamoyl-N-methylanilino)propanoic acid is sourced from PubChem (CID 114890015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).