3-[(4-bromo-2,5-dimethylbenzoyl)-propan-2-ylamino]propanoic acid

C15H20BrNO3 — CID 120519957

IUPAC3-[(4-bromo-2,5-dimethylbenzoyl)-propan-2-ylamino]propanoic acid
SMILESCc1cc(C(=O)N(CCC(=O)O)C(C)C)c(C)cc1Br
InChIInChI=1S/C15H20BrNO3/c1-9(2)17(6-5-14(18)19)15(20)12-7-11(4)13(16)8-10(12)3/h7-9H,5-6H2,1-4H3,(H,18,19)
InChIKeyIVRCEYOYLVTLOV-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.39
Rot. Bonds5

About 3-[(4-bromo-2,5-dimethylbenzoyl)-propan-2-ylamino]propanoic acid

3-[(4-bromo-2,5-dimethylbenzoyl)-propan-2-ylamino]propanoic acid (PubChem CID 120519957) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 3-[(4-bromo-2,5-dimethylbenzoyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-2,5-dimethylbenzoyl)-propan-2-ylamino]propanoic acid
PubChem CID120519957
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name3-[(4-bromo-2,5-dimethylbenzoyl)-propan-2-ylamino]propanoic acid
SMILESCc1cc(C(=O)N(CCC(=O)O)C(C)C)c(C)cc1Br
InChIInChI=1S/C15H20BrNO3/c1-9(2)17(6-5-14(18)19)15(20)12-7-11(4)13(16)8-10(12)3/h7-9H,5-6H2,1-4H3,(H,18,19)
InChIKeyIVRCEYOYLVTLOV-UHFFFAOYSA-N
XLogP3.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-bromo-5-chlorobenzoyl)-propan-2-ylamino]propanoic acid
CID 103925591
3-[(2-bromo-5-fluorobenzoyl)-propan-2-ylamino]propanoic acid
CID 60832760
3-[(2,5-dimethylthiophene-3-carbonyl)-propan-2-ylamino]propanoic acid
CID 60830580
3-[(3-iodo-4-methylbenzoyl)-propan-2-ylamino]propanoic acid
CID 119207059
3-[(2-hydroxybenzoyl)-propan-2-ylamino]propanoic acid
CID 60830374
3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]propanoic acid
CID 60830882
3-[(4-bromo-2,5-dimethylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 120524139
3-[(2,5-dichlorothiophene-3-carbonyl)-propan-2-ylamino]propanoic acid
CID 103790607
4-bromo-N,N,2,5-tetramethylbenzamide
CID 176915241
3-[(1,3-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]propanoic acid
CID 103790605
3-[(2-chloro-5-hydroxybenzoyl)-propan-2-ylamino]propanoic acid
CID 106500210
3-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 120520019

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,5-dimethylbenzoyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(4-bromo-2,5-dimethylbenzoyl)-propan-2-ylamino]propanoic acid (CID 120519957) is 3-[(4-bromo-2,5-dimethylbenzoyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(4-bromo-2,5-dimethylbenzoyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(4-bromo-2,5-dimethylbenzoyl)-propan-2-ylamino]propanoic acid is Cc1cc(C(=O)N(CCC(=O)O)C(C)C)c(C)cc1Br.
What is the InChIKey of 3-[(4-bromo-2,5-dimethylbenzoyl)-propan-2-ylamino]propanoic acid?
The InChIKey is IVRCEYOYLVTLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-9(2)17(6-5-14(18)19)15(20)12-7-11(4)13(16)8-10(12)3/h7-9H,5-6H2,1-4H3,(H,18,19).
What are the key properties of 3-[(4-bromo-2,5-dimethylbenzoyl)-propan-2-ylamino]propanoic acid?
3-[(4-bromo-2,5-dimethylbenzoyl)-propan-2-ylamino]propanoic acid has a molecular weight of 342.23 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2,5-dimethylbenzoyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 120519957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).