2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]acetic acid

C12H12BrFN2O4 — CID 119137083

IUPAC2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]acetic acid
SMILESO=C(O)CNC(=O)CCNC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C12H12BrFN2O4/c13-9-2-1-7(14)5-8(9)12(20)15-4-3-10(17)16-6-11(18)19/h1-2,5H,3-4,6H2,(H,15,20)(H,16,17)(H,18,19)
InChIKeyHUPSWICDCGDHHR-UHFFFAOYSA-N
MW347.14 g/mol
LogP0.91
Rot. Bonds6

About 2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]acetic acid

2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]acetic acid (PubChem CID 119137083) has the molecular formula C12H12BrFN2O4 and a molecular weight of 347.14 g/mol. Its IUPAC name is 2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]acetic acid
PubChem CID119137083
Molecular FormulaC12H12BrFN2O4
Molecular Weight347.14 g/mol
Exact Mass346.00
IUPAC Name2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]acetic acid
SMILESO=C(O)CNC(=O)CCNC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C12H12BrFN2O4/c13-9-2-1-7(14)5-8(9)12(20)15-4-3-10(17)16-6-11(18)19/h1-2,5H,3-4,6H2,(H,15,20)(H,16,17)(H,18,19)
InChIKeyHUPSWICDCGDHHR-UHFFFAOYSA-N
XLogP0.91
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.14
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]butanoic acid
CID 119223499
2-bromo-5-fluoro-N-[3-[4-(4-fluorophenoxy)butylamino]-3-oxopropyl]benzamide
CID 55793280
3-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl-ethylamino]propanoic acid
CID 119191093
2-bromo-N-[3-[2-(cyclohexanecarbonylamino)ethylamino]-3-oxopropyl]-5-fluorobenzamide
CID 55805759
2-bromo-5-fluoro-N-(2-methoxyethyl)benzamide
CID 24703783
2-bromo-5-fluoro-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 9210550
2-bromo-N-(5-bromopentyl)-5-fluorobenzamide
CID 107322000
2-bromo-5-fluoro-N-[3-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3-oxopropyl]benzamide
CID 55792738
3-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]propanoic acid
CID 119176967
N-[3-(azocan-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide
CID 51118035

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]acetic acid?
The IUPAC name of 2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]acetic acid (CID 119137083) is 2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]acetic acid.
What is the SMILES notation for 2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]acetic acid?
The canonical SMILES for 2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]acetic acid is O=C(O)CNC(=O)CCNC(=O)c1cc(F)ccc1Br.
What is the InChIKey of 2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]acetic acid?
The InChIKey is HUPSWICDCGDHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O4/c13-9-2-1-7(14)5-8(9)12(20)15-4-3-10(17)16-6-11(18)19/h1-2,5H,3-4,6H2,(H,15,20)(H,16,17)(H,18,19).
What are the key properties of 2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]acetic acid?
2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]acetic acid has a molecular weight of 347.14 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]acetic acid is sourced from PubChem (CID 119137083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).