3-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl-ethylamino]propanoic acid

C15H18BrFN2O4 — CID 119191093

IUPAC3-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CCNC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C15H18BrFN2O4/c1-2-19(8-6-14(21)22)13(20)5-7-18-15(23)11-9-10(17)3-4-12(11)16/h3-4,9H,2,5-8H2,1H3,(H,18,23)(H,21,22)
InChIKeyIDTIBBJNLNJPBI-UHFFFAOYSA-N
MW389.22 g/mol
LogP2.03
Rot. Bonds8

About 3-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl-ethylamino]propanoic acid

3-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl-ethylamino]propanoic acid (PubChem CID 119191093) has the molecular formula C15H18BrFN2O4 and a molecular weight of 389.22 g/mol. Its IUPAC name is 3-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl-ethylamino]propanoic acid
PubChem CID119191093
Molecular FormulaC15H18BrFN2O4
Molecular Weight389.22 g/mol
Exact Mass388.04
IUPAC Name3-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CCNC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C15H18BrFN2O4/c1-2-19(8-6-14(21)22)13(20)5-7-18-15(23)11-9-10(17)3-4-12(11)16/h3-4,9H,2,5-8H2,1H3,(H,18,23)(H,21,22)
InChIKeyIDTIBBJNLNJPBI-UHFFFAOYSA-N
XLogP2.03
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.22
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[3-(diethylamino)propyl]-5-fluorobenzamide
CID 24694683
N-[3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide
CID 55792486
N-[3-[1-aminopropan-2-yl(methyl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide
CID 119583493
2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]acetic acid
CID 119137083
2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]butanoic acid
CID 119223499
2-bromo-N-[2-[di(propan-2-yl)amino]ethyl]-5-fluorobenzamide
CID 18160843
2-bromo-N-(3-ethoxypropyl)-5-fluorobenzamide
CID 24703752
2-bromo-5-fluoro-N-(2-methoxyethyl)benzamide
CID 24703783
2-bromo-5-fluoro-N-[3-(2-hydroxyethylamino)-3-oxopropyl]benzamide
CID 78889647
2-bromo-5-fluoro-N-[3-(2-methylpropylamino)-3-oxopropyl]benzamide
CID 115583771
3-[(2-bromo-5-fluorobenzoyl)-propan-2-ylamino]propanoic acid
CID 60832760
N-(3-aminobutyl)-2-bromo-5-fluorobenzamide;hydrochloride
CID 119499518

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl-ethylamino]propanoic acid?
The IUPAC name of 3-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl-ethylamino]propanoic acid (CID 119191093) is 3-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)CCNC(=O)c1cc(F)ccc1Br.
What is the InChIKey of 3-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl-ethylamino]propanoic acid?
The InChIKey is IDTIBBJNLNJPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2O4/c1-2-19(8-6-14(21)22)13(20)5-7-18-15(23)11-9-10(17)3-4-12(11)16/h3-4,9H,2,5-8H2,1H3,(H,18,23)(H,21,22).
What are the key properties of 3-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl-ethylamino]propanoic acid?
3-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl-ethylamino]propanoic acid has a molecular weight of 389.22 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl-ethylamino]propanoic acid is sourced from PubChem (CID 119191093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).