2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid

C14H19BrN2O3 — CID 60838636

IUPAC2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid
SMILESCc1ccc(NC(=O)CN(CC(=O)O)C(C)C)c(Br)c1
InChIInChI=1S/C14H19BrN2O3/c1-9(2)17(8-14(19)20)7-13(18)16-12-5-4-10(3)6-11(12)15/h4-6,9H,7-8H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyRTHLAFILMIPAHB-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.49
Rot. Bonds6

About 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid

2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid (PubChem CID 60838636) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid
PubChem CID60838636
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid
SMILESCc1ccc(NC(=O)CN(CC(=O)O)C(C)C)c(Br)c1
InChIInChI=1S/C14H19BrN2O3/c1-9(2)17(8-14(19)20)7-13(18)16-12-5-4-10(3)6-11(12)15/h4-6,9H,7-8H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyRTHLAFILMIPAHB-UHFFFAOYSA-N
XLogP2.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bromo-4-methylphenyl)-2-[2-methylpropyl(propan-2-yl)amino]acetamide
CID 38801147
3-[benzyl(propan-2-yl)amino]-N-(2-bromo-4-methylphenyl)propanamide
CID 109031851
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid
CID 122083120
2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propan-2-ylamino]acetic acid
CID 60839471
3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60834098
N-(2-bromo-4-methylphenyl)-2-(N-methylsulfonylanilino)acetamide
CID 113153680
N-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-2-methylpropanamide
CID 113000553
N-(2-bromo-4-methylphenyl)-3-phenylbutanamide
CID 47096965
3-[[2-(2-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840353
N'-(2-bromo-4-methylphenyl)-2-methylbutanediamide
CID 82124662
N-(2-bromo-4-methylphenyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]acetamide
CID 78964436

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid (CID 60838636) is 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid is Cc1ccc(NC(=O)CN(CC(=O)O)C(C)C)c(Br)c1.
What is the InChIKey of 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid?
The InChIKey is RTHLAFILMIPAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-9(2)17(8-14(19)20)7-13(18)16-12-5-4-10(3)6-11(12)15/h4-6,9H,7-8H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid?
2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid has a molecular weight of 343.22 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60838636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).