3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid

C18H20N2O3 — CID 2812715

IUPAC3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)N(CCC(=O)O)Cc2ccccc2)cc1
InChIInChI=1S/C18H20N2O3/c1-14-7-9-16(10-8-14)19-18(23)20(12-11-17(21)22)13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,19,23)(H,21,22)
InChIKeyUZOSJGSHVCEYIN-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.50
Rot. Bonds6

About 3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid

3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid (PubChem CID 2812715) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid
PubChem CID2812715
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)N(CCC(=O)O)Cc2ccccc2)cc1
InChIInChI=1S/C18H20N2O3/c1-14-7-9-16(10-8-14)19-18(23)20(12-11-17(21)22)13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,19,23)(H,21,22)
InChIKeyUZOSJGSHVCEYIN-UHFFFAOYSA-N
XLogP3.50
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 280350
1-Benzyl-1-methyl-3-phenylurea
CID 306455
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CID 305607
N-Octyl-N'-(4-((4-(((octylamino)carbonyl)amino)phenyl)methyl)phenyl)urea
CID 14299396
N-((Acetylamino)(4-(dimethylamino)phenyl)methyl)acetamide
CID 853046
1-(1-Propionylpiperidin-4-yl)-3-p-tolylurea
CID 49782799
N-(4-Methylphenyl)-N'-(4-phenylbutyl)urea
CID 24818670
1,1-Dibenzyl-3-phenylurea
CID 791722
1,1-Dibenzyl-3-(P-tolyl)urea
CID 3829744
1,1-Dibutyl-3-(P-tolyl)urea
CID 4985948
4,4'-Methylenebis(1-methyl-3-phenylurea)
CID 5228738
(S)-2-[3-(4-Butyl-phenyl)-ureido]-propionic acid
CID 2033300

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid (CID 2812715) is 3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid is Cc1ccc(NC(=O)N(CCC(=O)O)Cc2ccccc2)cc1.
What is the InChIKey of 3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid?
The InChIKey is UZOSJGSHVCEYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-14-7-9-16(10-8-14)19-18(23)20(12-11-17(21)22)13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid?
3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid has a molecular weight of 312.37 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 2812715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).