3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid

C14H18BrClN2O3 — CID 60834103

IUPAC3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)CC(=O)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C14H18BrClN2O3/c1-9(2)18(6-5-14(20)21)8-13(19)17-12-4-3-10(15)7-11(12)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyYBMHIGFPGZOMJB-UHFFFAOYSA-N
MW377.67 g/mol
LogP3.23
Rot. Bonds7

About 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid

3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid (PubChem CID 60834103) has the molecular formula C14H18BrClN2O3 and a molecular weight of 377.67 g/mol. Its IUPAC name is 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
PubChem CID60834103
Molecular FormulaC14H18BrClN2O3
Molecular Weight377.67 g/mol
Exact Mass376.02
IUPAC Name3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)CC(=O)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C14H18BrClN2O3/c1-9(2)18(6-5-14(20)21)8-13(19)17-12-4-3-10(15)7-11(12)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyYBMHIGFPGZOMJB-UHFFFAOYSA-N
XLogP3.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.67
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(4-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60838316
3-[[2-(2-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840353
3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840518
methyl 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-methylamino]propanoate
CID 62012088
3-[[2-(4-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840352
3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60834098
N-(4-bromo-2-chlorophenyl)-3-(propan-2-ylamino)propanamide
CID 54925056
N-(4-bromo-2-chlorophenyl)-3-(4-propan-2-ylphenyl)propanamide
CID 53267799
2-[2-(4-bromo-2-chloroanilino)-2-oxoethoxy]acetic acid
CID 60662460
2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]propanoic acid
CID 43466879
3-[[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60835213
2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353955

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid (CID 60834103) is 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)CC(=O)Nc1ccc(Br)cc1Cl.
What is the InChIKey of 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
The InChIKey is YBMHIGFPGZOMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O3/c1-9(2)18(6-5-14(20)21)8-13(19)17-12-4-3-10(15)7-11(12)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid has a molecular weight of 377.67 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60834103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).