4-[2-(4-acetamidophenyl)ethylcarbamoylamino]-5-phenylpentanoic acid

C22H27N3O4 — CID 122000813

IUPAC4-[2-(4-acetamidophenyl)ethylcarbamoylamino]-5-phenylpentanoic acid
SMILESCC(=O)Nc1ccc(CCNC(=O)NC(CCC(=O)O)Cc2ccccc2)cc1
InChIInChI=1S/C22H27N3O4/c1-16(26)24-19-9-7-17(8-10-19)13-14-23-22(29)25-20(11-12-21(27)28)15-18-5-3-2-4-6-18/h2-10,20H,11-15H2,1H3,(H,24,26)(H,27,28)(H2,23,25,29)
InChIKeyDGPXFIQXZSBZBH-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.96
Rot. Bonds10

About 4-[2-(4-acetamidophenyl)ethylcarbamoylamino]-5-phenylpentanoic acid

4-[2-(4-acetamidophenyl)ethylcarbamoylamino]-5-phenylpentanoic acid (PubChem CID 122000813) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[2-(4-acetamidophenyl)ethylcarbamoylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[2-(4-acetamidophenyl)ethylcarbamoylamino]-5-phenylpentanoic acid
PubChem CID122000813
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name4-[2-(4-acetamidophenyl)ethylcarbamoylamino]-5-phenylpentanoic acid
SMILESCC(=O)Nc1ccc(CCNC(=O)NC(CCC(=O)O)Cc2ccccc2)cc1
InChIInChI=1S/C22H27N3O4/c1-16(26)24-19-9-7-17(8-10-19)13-14-23-22(29)25-20(11-12-21(27)28)15-18-5-3-2-4-6-18/h2-10,20H,11-15H2,1H3,(H,24,26)(H,27,28)(H2,23,25,29)
InChIKeyDGPXFIQXZSBZBH-UHFFFAOYSA-N
XLogP2.96
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methylpent-3-enylcarbamoylamino)-5-phenylpentanoic acid
CID 122011533
4-(3-fluorobutylcarbamoylamino)-5-phenylpentanoic acid
CID 122015478
4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid
CID 122077963
4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid
CID 122002828
5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid
CID 122027336
4-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-5-phenylpentanoic acid
CID 122001050
4-[2-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoylamino]-5-phenylpentanoic acid
CID 122000090
4-[(2-hydroxy-3-phenylpropyl)carbamoylamino]-5-phenylpentanoic acid
CID 122027128
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
4-[(4-acetyl-3-methylphenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122088165
3-(4-acetamidoanilino)-N-(2-phenylethyl)propanamide
CID 109024184
4-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-5-phenylpentanoic acid
CID 122001001

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-acetamidophenyl)ethylcarbamoylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[2-(4-acetamidophenyl)ethylcarbamoylamino]-5-phenylpentanoic acid (CID 122000813) is 4-[2-(4-acetamidophenyl)ethylcarbamoylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[2-(4-acetamidophenyl)ethylcarbamoylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[2-(4-acetamidophenyl)ethylcarbamoylamino]-5-phenylpentanoic acid is CC(=O)Nc1ccc(CCNC(=O)NC(CCC(=O)O)Cc2ccccc2)cc1.
What is the InChIKey of 4-[2-(4-acetamidophenyl)ethylcarbamoylamino]-5-phenylpentanoic acid?
The InChIKey is DGPXFIQXZSBZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-16(26)24-19-9-7-17(8-10-19)13-14-23-22(29)25-20(11-12-21(27)28)15-18-5-3-2-4-6-18/h2-10,20H,11-15H2,1H3,(H,24,26)(H,27,28)(H2,23,25,29).
What are the key properties of 4-[2-(4-acetamidophenyl)ethylcarbamoylamino]-5-phenylpentanoic acid?
4-[2-(4-acetamidophenyl)ethylcarbamoylamino]-5-phenylpentanoic acid has a molecular weight of 397.48 g/mol, XLogP of 2.96, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-acetamidophenyl)ethylcarbamoylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 122000813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).