4-[(4-acetyl-3-methylphenyl)carbamoylamino]-5-phenylpentanoic acid

C21H24N2O4 — CID 122088165

IUPAC4-[(4-acetyl-3-methylphenyl)carbamoylamino]-5-phenylpentanoic acid
SMILESCC(=O)c1ccc(NC(=O)NC(CCC(=O)O)Cc2ccccc2)cc1C
InChIInChI=1S/C21H24N2O4/c1-14-12-17(8-10-19(14)15(2)24)22-21(27)23-18(9-11-20(25)26)13-16-6-4-3-5-7-16/h3-8,10,12,18H,9,11,13H2,1-2H3,(H,25,26)(H2,22,23,27)
InChIKeyJCNZITOKRKLSMI-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.80
Rot. Bonds8

About 4-[(4-acetyl-3-methylphenyl)carbamoylamino]-5-phenylpentanoic acid

4-[(4-acetyl-3-methylphenyl)carbamoylamino]-5-phenylpentanoic acid (PubChem CID 122088165) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 4-[(4-acetyl-3-methylphenyl)carbamoylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(4-acetyl-3-methylphenyl)carbamoylamino]-5-phenylpentanoic acid
PubChem CID122088165
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name4-[(4-acetyl-3-methylphenyl)carbamoylamino]-5-phenylpentanoic acid
SMILESCC(=O)c1ccc(NC(=O)NC(CCC(=O)O)Cc2ccccc2)cc1C
InChIInChI=1S/C21H24N2O4/c1-14-12-17(8-10-19(14)15(2)24)22-21(27)23-18(9-11-20(25)26)13-16-6-4-3-5-7-16/h3-8,10,12,18H,9,11,13H2,1-2H3,(H,25,26)(H2,22,23,27)
InChIKeyJCNZITOKRKLSMI-UHFFFAOYSA-N
XLogP3.80
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-acetyl-3-methylphenyl)-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea
CID 97063566
4-[(3-methyl-4-nitrophenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122088999
4-[[3-(2-methylpropanoylamino)phenyl]carbamoylamino]-5-phenylpentanoic acid
CID 122075451
4-[(4-chloro-3-methoxyphenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122092058
1-(4-acetyl-3-chlorophenyl)-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea
CID 99703684
4-[(3-fluoro-4-methylsulfinylphenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122085643
4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid
CID 122077963
4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid
CID 122090873
5-phenyl-4-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]pentanoic acid
CID 122085886
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
4-[(4-methoxy-2,3,6-trimethylphenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122093496
4-[(2-methyl-5-methylsulfanylphenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122088884

Frequently Asked Questions

What is the IUPAC name of 4-[(4-acetyl-3-methylphenyl)carbamoylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(4-acetyl-3-methylphenyl)carbamoylamino]-5-phenylpentanoic acid (CID 122088165) is 4-[(4-acetyl-3-methylphenyl)carbamoylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(4-acetyl-3-methylphenyl)carbamoylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(4-acetyl-3-methylphenyl)carbamoylamino]-5-phenylpentanoic acid is CC(=O)c1ccc(NC(=O)NC(CCC(=O)O)Cc2ccccc2)cc1C.
What is the InChIKey of 4-[(4-acetyl-3-methylphenyl)carbamoylamino]-5-phenylpentanoic acid?
The InChIKey is JCNZITOKRKLSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-14-12-17(8-10-19(14)15(2)24)22-21(27)23-18(9-11-20(25)26)13-16-6-4-3-5-7-16/h3-8,10,12,18H,9,11,13H2,1-2H3,(H,25,26)(H2,22,23,27).
What are the key properties of 4-[(4-acetyl-3-methylphenyl)carbamoylamino]-5-phenylpentanoic acid?
4-[(4-acetyl-3-methylphenyl)carbamoylamino]-5-phenylpentanoic acid has a molecular weight of 368.43 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-acetyl-3-methylphenyl)carbamoylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 122088165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).