2-[3-bromo-2-carbamoyl-N-(2-methylpropyl)anilino]acetic acid

C13H17BrN2O3 — CID 114880155

IUPAC2-[3-bromo-2-carbamoyl-N-(2-methylpropyl)anilino]acetic acid
SMILESCC(C)CN(CC(=O)O)c1cccc(Br)c1C(N)=O
InChIInChI=1S/C13H17BrN2O3/c1-8(2)6-16(7-11(17)18)10-5-3-4-9(14)12(10)13(15)19/h3-5,8H,6-7H2,1-2H3,(H2,15,19)(H,17,18)
InChIKeyGCZBJNUBZDMSPZ-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.10
Rot. Bonds6

About 2-[3-bromo-2-carbamoyl-N-(2-methylpropyl)anilino]acetic acid

2-[3-bromo-2-carbamoyl-N-(2-methylpropyl)anilino]acetic acid (PubChem CID 114880155) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-[3-bromo-2-carbamoyl-N-(2-methylpropyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[3-bromo-2-carbamoyl-N-(2-methylpropyl)anilino]acetic acid
PubChem CID114880155
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-[3-bromo-2-carbamoyl-N-(2-methylpropyl)anilino]acetic acid
SMILESCC(C)CN(CC(=O)O)c1cccc(Br)c1C(N)=O
InChIInChI=1S/C13H17BrN2O3/c1-8(2)6-16(7-11(17)18)10-5-3-4-9(14)12(10)13(15)19/h3-5,8H,6-7H2,1-2H3,(H2,15,19)(H,17,18)
InChIKeyGCZBJNUBZDMSPZ-UHFFFAOYSA-N
XLogP2.10
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-2-carbamoyl-N-propylanilino)acetic acid
CID 114880081
2-[2-bromo-4-carbamoyl-N-(2-methylpropyl)anilino]acetic acid
CID 82797152
2-[2-hydroxy-N-(2-methylpropyl)anilino]acetic acid
CID 138423714
2-(2-carbamoyl-3-chloro-N-ethylanilino)acetic acid
CID 55079550
2-[2-ethylsulfonyl-N-(2-methylpropyl)anilino]acetic acid
CID 63064144
3-(3-bromo-2-carbamoyl-N-cyclopropylanilino)propanoic acid
CID 114880062
2-(3-bromo-2-carbamoyl-N-ethylanilino)-2-methylpropanoic acid
CID 114880146
2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid
CID 79273233
2-bromo-6-(dipropylamino)benzoic acid
CID 114888032
2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid
CID 63064488
2-[3-bromo-N-(carboxymethyl)-2-cyanoanilino]acetic acid
CID 114880173
3-[ethyl(2-methylpropyl)amino]-2-methylbenzamide
CID 154376179

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-carbamoyl-N-(2-methylpropyl)anilino]acetic acid?
The IUPAC name of 2-[3-bromo-2-carbamoyl-N-(2-methylpropyl)anilino]acetic acid (CID 114880155) is 2-[3-bromo-2-carbamoyl-N-(2-methylpropyl)anilino]acetic acid.
What is the SMILES notation for 2-[3-bromo-2-carbamoyl-N-(2-methylpropyl)anilino]acetic acid?
The canonical SMILES for 2-[3-bromo-2-carbamoyl-N-(2-methylpropyl)anilino]acetic acid is CC(C)CN(CC(=O)O)c1cccc(Br)c1C(N)=O.
What is the InChIKey of 2-[3-bromo-2-carbamoyl-N-(2-methylpropyl)anilino]acetic acid?
The InChIKey is GCZBJNUBZDMSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-8(2)6-16(7-11(17)18)10-5-3-4-9(14)12(10)13(15)19/h3-5,8H,6-7H2,1-2H3,(H2,15,19)(H,17,18).
What are the key properties of 2-[3-bromo-2-carbamoyl-N-(2-methylpropyl)anilino]acetic acid?
2-[3-bromo-2-carbamoyl-N-(2-methylpropyl)anilino]acetic acid has a molecular weight of 329.19 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-carbamoyl-N-(2-methylpropyl)anilino]acetic acid is sourced from PubChem (CID 114880155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).