2-[[2-(3-bromo-2,6-dimethylanilino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid

C14H17BrN2O5 — CID 23276074

IUPAC2-[[2-(3-bromo-2,6-dimethylanilino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid
SMILESCc1ccc(Br)c(C)c1NC(=O)CN(CC(=O)O)CC(=O)O
InChIInChI=1S/C14H17BrN2O5/c1-8-3-4-10(15)9(2)14(8)16-11(18)5-17(6-12(19)20)7-13(21)22/h3-4H,5-7H2,1-2H3,(H,16,18)(H,19,20)(H,21,22)
InChIKeyQICODBBFRWNGEQ-UHFFFAOYSA-N
MW373.20 g/mol
LogP1.48
Rot. Bonds7

About 2-[[2-(3-bromo-2,6-dimethylanilino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid

2-[[2-(3-bromo-2,6-dimethylanilino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid (PubChem CID 23276074) has the molecular formula C14H17BrN2O5 and a molecular weight of 373.20 g/mol. Its IUPAC name is 2-[[2-(3-bromo-2,6-dimethylanilino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-bromo-2,6-dimethylanilino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid
PubChem CID23276074
Molecular FormulaC14H17BrN2O5
Molecular Weight373.20 g/mol
Exact Mass372.03
IUPAC Name2-[[2-(3-bromo-2,6-dimethylanilino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid
SMILESCc1ccc(Br)c(C)c1NC(=O)CN(CC(=O)O)CC(=O)O
InChIInChI=1S/C14H17BrN2O5/c1-8-3-4-10(15)9(2)14(8)16-11(18)5-17(6-12(19)20)7-13(21)22/h3-4H,5-7H2,1-2H3,(H,16,18)(H,19,20)(H,21,22)
InChIKeyQICODBBFRWNGEQ-UHFFFAOYSA-N
XLogP1.48
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromo-2,6-dimethylanilino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(3-bromo-2,6-dimethylanilino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid (CID 23276074) is 2-[[2-(3-bromo-2,6-dimethylanilino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(3-bromo-2,6-dimethylanilino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(3-bromo-2,6-dimethylanilino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid is Cc1ccc(Br)c(C)c1NC(=O)CN(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[[2-(3-bromo-2,6-dimethylanilino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is QICODBBFRWNGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O5/c1-8-3-4-10(15)9(2)14(8)16-11(18)5-17(6-12(19)20)7-13(21)22/h3-4H,5-7H2,1-2H3,(H,16,18)(H,19,20)(H,21,22).
What are the key properties of 2-[[2-(3-bromo-2,6-dimethylanilino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid?
2-[[2-(3-bromo-2,6-dimethylanilino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 373.20 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromo-2,6-dimethylanilino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 23276074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).