2-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]acetic acid

C13H17BrN2O3 — CID 61192108

IUPAC2-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)Nc1c(C)cc(Br)cc1C
InChIInChI=1S/C13H17BrN2O3/c1-4-16(7-11(17)18)13(19)15-12-8(2)5-10(14)6-9(12)3/h5-6H,4,7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyXGZBSBXWTDLALF-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.00
Rot. Bonds4

About 2-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]acetic acid

2-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]acetic acid (PubChem CID 61192108) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]acetic acid
PubChem CID61192108
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)Nc1c(C)cc(Br)cc1C
InChIInChI=1S/C13H17BrN2O3/c1-4-16(7-11(17)18)13(19)15-12-8(2)5-10(14)6-9(12)3/h5-6H,4,7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyXGZBSBXWTDLALF-UHFFFAOYSA-N
XLogP3.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]propanoic acid
CID 61192110
2-[ethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]acetic acid
CID 61183574
3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62853547
2-[carboxymethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]acetic acid
CID 63644567
2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]acetic acid
CID 61205603
3-[ethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]propanoic acid
CID 61183576
3,5-dibromo-2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
CID 63112329
2-[ethyl-[(2,4,5-trifluorophenyl)carbamoyl]amino]acetic acid
CID 62809193
2-[ethyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]acetic acid
CID 62813606
3-[ethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62853366
2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-ethylamino]acetic acid
CID 107791910
3-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]propanoic acid
CID 61205971

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]acetic acid?
The IUPAC name of 2-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]acetic acid (CID 61192108) is 2-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]acetic acid?
The canonical SMILES for 2-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)Nc1c(C)cc(Br)cc1C.
What is the InChIKey of 2-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]acetic acid?
The InChIKey is XGZBSBXWTDLALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-4-16(7-11(17)18)13(19)15-12-8(2)5-10(14)6-9(12)3/h5-6H,4,7H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]acetic acid?
2-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]acetic acid has a molecular weight of 329.19 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]acetic acid is sourced from PubChem (CID 61192108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).