4-[[2-(aminomethyl)-3-(4-fluorophenyl)propanoyl]amino]-5-phenylpentanoic acid

C21H25FN2O3 — CID 154870589

IUPAC4-[[2-(aminomethyl)-3-(4-fluorophenyl)propanoyl]amino]-5-phenylpentanoic acid
SMILESNCC(Cc1ccc(F)cc1)C(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C21H25FN2O3/c22-18-8-6-16(7-9-18)12-17(14-23)21(27)24-19(10-11-20(25)26)13-15-4-2-1-3-5-15/h1-9,17,19H,10-14,23H2,(H,24,27)(H,25,26)
InChIKeyJHXFKHUXNLLCJN-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.54
Rot. Bonds10

About 4-[[2-(aminomethyl)-3-(4-fluorophenyl)propanoyl]amino]-5-phenylpentanoic acid

4-[[2-(aminomethyl)-3-(4-fluorophenyl)propanoyl]amino]-5-phenylpentanoic acid (PubChem CID 154870589) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)-3-(4-fluorophenyl)propanoyl]amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[[2-(aminomethyl)-3-(4-fluorophenyl)propanoyl]amino]-5-phenylpentanoic acid
PubChem CID154870589
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name4-[[2-(aminomethyl)-3-(4-fluorophenyl)propanoyl]amino]-5-phenylpentanoic acid
SMILESNCC(Cc1ccc(F)cc1)C(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C21H25FN2O3/c22-18-8-6-16(7-9-18)12-17(14-23)21(27)24-19(10-11-20(25)26)13-15-4-2-1-3-5-15/h1-9,17,19H,10-14,23H2,(H,24,27)(H,25,26)
InChIKeyJHXFKHUXNLLCJN-UHFFFAOYSA-N
XLogP2.54
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(4-fluorophenyl)butanoylamino]-5-phenylpentanoic acid
CID 120546910
5-phenyl-4-[(2-phenylacetyl)amino]pentanoic acid
CID 120547336
4-[[2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-5-phenylpentanoic acid
CID 120547279
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
4-[[2-(4-fluorophenyl)-2-hydroxypropyl]carbamoylamino]-5-phenylpentanoic acid
CID 122028240
4-(2-ethoxypropanoylamino)-5-phenylpentanoic acid
CID 120547298
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
4-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoylamino]-5-phenylpentanoic acid
CID 122004564
4-[(2,5-difluorophenyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122000989
(3R)-3-(benzylamino)-4-(4-fluorophenyl)butanoic acid
CID 69228674
5-phenyl-4-[[2-[(2-phenylacetyl)amino]acetyl]amino]pentanoic acid
CID 120547172
4-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-5-phenylpentanoic acid
CID 120546604

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)-3-(4-fluorophenyl)propanoyl]amino]-5-phenylpentanoic acid?
The IUPAC name of 4-[[2-(aminomethyl)-3-(4-fluorophenyl)propanoyl]amino]-5-phenylpentanoic acid (CID 154870589) is 4-[[2-(aminomethyl)-3-(4-fluorophenyl)propanoyl]amino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[[2-(aminomethyl)-3-(4-fluorophenyl)propanoyl]amino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[[2-(aminomethyl)-3-(4-fluorophenyl)propanoyl]amino]-5-phenylpentanoic acid is NCC(Cc1ccc(F)cc1)C(=O)NC(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 4-[[2-(aminomethyl)-3-(4-fluorophenyl)propanoyl]amino]-5-phenylpentanoic acid?
The InChIKey is JHXFKHUXNLLCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3/c22-18-8-6-16(7-9-18)12-17(14-23)21(27)24-19(10-11-20(25)26)13-15-4-2-1-3-5-15/h1-9,17,19H,10-14,23H2,(H,24,27)(H,25,26).
What are the key properties of 4-[[2-(aminomethyl)-3-(4-fluorophenyl)propanoyl]amino]-5-phenylpentanoic acid?
4-[[2-(aminomethyl)-3-(4-fluorophenyl)propanoyl]amino]-5-phenylpentanoic acid has a molecular weight of 372.44 g/mol, XLogP of 2.54, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)-3-(4-fluorophenyl)propanoyl]amino]-5-phenylpentanoic acid is sourced from PubChem (CID 154870589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).