3-[3-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid

C22H25N3O4 — CID 122076784

IUPAC3-[3-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)Nc2ccc(C(=O)NC3CCCC3)cc2)c1
InChIInChI=1S/C22H25N3O4/c26-20(27)13-8-15-4-3-7-19(14-15)25-22(29)24-18-11-9-16(10-12-18)21(28)23-17-5-1-2-6-17/h3-4,7,9-12,14,17H,1-2,5-6,8,13H2,(H,23,28)(H,26,27)(H2,24,25,29)
InChIKeyBWYZZYMWZCBPIM-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.02
Rot. Bonds7

About 3-[3-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid

3-[3-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid (PubChem CID 122076784) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-[3-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
PubChem CID122076784
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name3-[3-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)Nc2ccc(C(=O)NC3CCCC3)cc2)c1
InChIInChI=1S/C22H25N3O4/c26-20(27)13-8-15-4-3-7-19(14-15)25-22(29)24-18-11-9-16(10-12-18)21(28)23-17-5-1-2-6-17/h3-4,7,9-12,14,17H,1-2,5-6,8,13H2,(H,23,28)(H,26,27)(H2,24,25,29)
InChIKeyBWYZZYMWZCBPIM-UHFFFAOYSA-N
XLogP4.02
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[[4-(cyclopropylcarbamoyl)benzoyl]amino]phenyl]propanoic acid
CID 120538188
3-[3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122076935
3-[3-(piperidin-4-ylcarbamoylamino)phenyl]propanoic acid
CID 115340762
4-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122076790
3-[3-[[4-(oxolan-3-yl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122094327
4-benzamido-N-cyclopentylbenzamide
CID 1262350
4-N-(3-chlorophenyl)-1-N-cycloheptylbenzene-1,4-dicarboxamide
CID 109048558
3-[3-(oxolan-2-ylmethylcarbamoylamino)phenyl]propanoic acid
CID 115340590
3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122076648
3-[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]propanoic acid
CID 120538121
1-N-cyclopentyl-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide
CID 109044466
4-(cyclopropylcarbamoylamino)-N-(2-phenylethyl)benzamide
CID 39884786

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid (CID 122076784) is 3-[3-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid is O=C(O)CCc1cccc(NC(=O)Nc2ccc(C(=O)NC3CCCC3)cc2)c1.
What is the InChIKey of 3-[3-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid?
The InChIKey is BWYZZYMWZCBPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c26-20(27)13-8-15-4-3-7-19(14-15)25-22(29)24-18-11-9-16(10-12-18)21(28)23-17-5-1-2-6-17/h3-4,7,9-12,14,17H,1-2,5-6,8,13H2,(H,23,28)(H,26,27)(H2,24,25,29).
What are the key properties of 3-[3-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid?
3-[3-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid has a molecular weight of 395.46 g/mol, XLogP of 4.02, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 122076784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).