3-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid

C25H25N3O4 — CID 10960989

IUPAC3-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2cccc(CCC(=O)O)c2)cc1
InChIInChI=1S/C25H25N3O4/c1-17-5-2-3-8-22(17)28-25(32)27-20-12-9-19(10-13-20)16-23(29)26-21-7-4-6-18(15-21)11-14-24(30)31/h2-10,12-13,15H,11,14,16H2,1H3,(H,26,29)(H,30,31)(H2,27,28,32)
InChIKeyUANHNVXLCSJABR-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.84
Rot. Bonds8

About 3-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid

3-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid (PubChem CID 10960989) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 3-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
PubChem CID10960989
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name3-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2cccc(CCC(=O)O)c2)cc1
InChIInChI=1S/C25H25N3O4/c1-17-5-2-3-8-22(17)28-25(32)27-20-12-9-19(10-13-20)16-23(29)26-21-7-4-6-18(15-21)11-14-24(30)31/h2-10,12-13,15H,11,14,16H2,1H3,(H,26,29)(H,30,31)(H2,27,28,32)
InChIKeyUANHNVXLCSJABR-UHFFFAOYSA-N
XLogP4.84
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid (CID 10960989) is 3-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2cccc(CCC(=O)O)c2)cc1.
What is the InChIKey of 3-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid?
The InChIKey is UANHNVXLCSJABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-17-5-2-3-8-22(17)28-25(32)27-20-12-9-19(10-13-20)16-23(29)26-21-7-4-6-18(15-21)11-14-24(30)31/h2-10,12-13,15H,11,14,16H2,1H3,(H,26,29)(H,30,31)(H2,27,28,32).
What are the key properties of 3-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid?
3-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid has a molecular weight of 431.49 g/mol, XLogP of 4.84, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 10960989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).