4-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoylamino]-5-phenylpentanoic acid

C21H25FN2O4 — CID 122004564

IUPAC4-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoylamino]-5-phenylpentanoic acid
SMILESCOC(CNC(=O)NC(CCC(=O)O)Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C21H25FN2O4/c1-28-19(16-7-9-17(22)10-8-16)14-23-21(27)24-18(11-12-20(25)26)13-15-5-3-2-4-6-15/h2-10,18-19H,11-14H2,1H3,(H,25,26)(H2,23,24,27)
InChIKeyRMQQRQDMZLEWBX-UHFFFAOYSA-N
MW388.44 g/mol
LogP3.29
Rot. Bonds10

About 4-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoylamino]-5-phenylpentanoic acid

4-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoylamino]-5-phenylpentanoic acid (PubChem CID 122004564) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is 4-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoylamino]-5-phenylpentanoic acid
PubChem CID122004564
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name4-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoylamino]-5-phenylpentanoic acid
SMILESCOC(CNC(=O)NC(CCC(=O)O)Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C21H25FN2O4/c1-28-19(16-7-9-17(22)10-8-16)14-23-21(27)24-18(11-12-20(25)26)13-15-5-3-2-4-6-15/h2-10,18-19H,11-14H2,1H3,(H,25,26)(H2,23,24,27)
InChIKeyRMQQRQDMZLEWBX-UHFFFAOYSA-N
XLogP3.29
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-methoxy-3,3-dimethylbutyl)carbamoylamino]-5-phenylpentanoic acid
CID 122028284
4-[[2-(4-fluorophenyl)-2-hydroxypropyl]carbamoylamino]-5-phenylpentanoic acid
CID 122028240
4-[(2-hydroxy-3-phenylpropyl)carbamoylamino]-5-phenylpentanoic acid
CID 122027128
4-[3-(4-fluorophenyl)butanoylamino]-5-phenylpentanoic acid
CID 120546910
4-[(2,5-difluorophenyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122000989
4-(3-fluorobutylcarbamoylamino)-5-phenylpentanoic acid
CID 122015478
5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid
CID 122027336
4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid
CID 122002828
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
4-[[2-(aminomethyl)-3-(4-fluorophenyl)propanoyl]amino]-5-phenylpentanoic acid
CID 154870589
4-(2-hydroxypentan-3-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122027461
4-(4-methylpent-3-enylcarbamoylamino)-5-phenylpentanoic acid
CID 122011533

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoylamino]-5-phenylpentanoic acid (CID 122004564) is 4-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoylamino]-5-phenylpentanoic acid is COC(CNC(=O)NC(CCC(=O)O)Cc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 4-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoylamino]-5-phenylpentanoic acid?
The InChIKey is RMQQRQDMZLEWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4/c1-28-19(16-7-9-17(22)10-8-16)14-23-21(27)24-18(11-12-20(25)26)13-15-5-3-2-4-6-15/h2-10,18-19H,11-14H2,1H3,(H,25,26)(H2,23,24,27).
What are the key properties of 4-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoylamino]-5-phenylpentanoic acid?
4-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoylamino]-5-phenylpentanoic acid has a molecular weight of 388.44 g/mol, XLogP of 3.29, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 122004564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).