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

C14H16BrFN2O4 — CID 119223499

IUPAC2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]butanoic acid
SMILESCCC(NC(=O)CCNC(=O)c1cc(F)ccc1Br)C(=O)O
InChIInChI=1S/C14H16BrFN2O4/c1-2-11(14(21)22)18-12(19)5-6-17-13(20)9-7-8(16)3-4-10(9)15/h3-4,7,11H,2,5-6H2,1H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeyYQGBZDPPGGUIRV-UHFFFAOYSA-N
MW375.19 g/mol
LogP1.69
Rot. Bonds7

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

2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]butanoic acid (PubChem CID 119223499) has the molecular formula C14H16BrFN2O4 and a molecular weight of 375.19 g/mol. Its IUPAC name is 2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]butanoic acid.

Molecular Properties

Compound Name2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]butanoic acid
PubChem CID119223499
Molecular FormulaC14H16BrFN2O4
Molecular Weight375.19 g/mol
Exact Mass374.03
IUPAC Name2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]butanoic acid
SMILESCCC(NC(=O)CCNC(=O)c1cc(F)ccc1Br)C(=O)O
InChIInChI=1S/C14H16BrFN2O4/c1-2-11(14(21)22)18-12(19)5-6-17-13(20)9-7-8(16)3-4-10(9)15/h3-4,7,11H,2,5-6H2,1H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeyYQGBZDPPGGUIRV-UHFFFAOYSA-N
XLogP1.69
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.19
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-fluoro-N-[3-(2-methylpropylamino)-3-oxopropyl]benzamide
CID 115583771
2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]acetic acid
CID 119137083
2-bromo-N-[3-[1-(4-bromophenyl)propan-2-ylamino]-3-oxopropyl]-5-fluorobenzamide
CID 55795726
2-bromo-5-fluoro-N-[3-(2-hydroxyethylamino)-3-oxopropyl]benzamide
CID 78889647
2-[[(2-bromo-5-fluorobenzoyl)amino]methyl]butanoic acid
CID 65218202
2-bromo-5-fluoro-N-[3-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3-oxopropyl]benzamide
CID 55792738
3-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl-ethylamino]propanoic acid
CID 119191093
2-bromo-5-fluoro-N-[3-(1-morpholin-4-ylpropan-2-ylamino)-3-oxopropyl]benzamide
CID 55796389
(2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 61173591
2-bromo-5-fluoro-N-(2-methoxyethyl)benzamide
CID 24703783
(2S)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]hexanoic acid
CID 120614023
N-[3-[1-aminopropan-2-yl(methyl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide
CID 119583493

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]butanoic acid?
The IUPAC name of 2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]butanoic acid (CID 119223499) is 2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]butanoic acid.
What is the SMILES notation for 2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]butanoic acid?
The canonical SMILES for 2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]butanoic acid is CCC(NC(=O)CCNC(=O)c1cc(F)ccc1Br)C(=O)O.
What is the InChIKey of 2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]butanoic acid?
The InChIKey is YQGBZDPPGGUIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O4/c1-2-11(14(21)22)18-12(19)5-6-17-13(20)9-7-8(16)3-4-10(9)15/h3-4,7,11H,2,5-6H2,1H3,(H,17,20)(H,18,19)(H,21,22).
What are the key properties of 2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]butanoic acid?
2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]butanoic acid has a molecular weight of 375.19 g/mol, XLogP of 1.69, 7 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]butanoic acid is sourced from PubChem (CID 119223499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).