3-[3-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]carbamoylamino]phenyl]propanoic acid

C22H27N3O4 — CID 122076921

IUPAC3-[3-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]carbamoylamino]phenyl]propanoic acid
SMILESCC1CN(c2ccccc2NC(=O)Nc2cccc(CCC(=O)O)c2)CC(C)O1
InChIInChI=1S/C22H27N3O4/c1-15-13-25(14-16(2)29-15)20-9-4-3-8-19(20)24-22(28)23-18-7-5-6-17(12-18)10-11-21(26)27/h3-9,12,15-16H,10-11,13-14H2,1-2H3,(H,26,27)(H2,23,24,28)
InChIKeyBEHDIFVVHMIGJD-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.96
Rot. Bonds6

About 3-[3-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]carbamoylamino]phenyl]propanoic acid

3-[3-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]carbamoylamino]phenyl]propanoic acid (PubChem CID 122076921) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-[3-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]carbamoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]carbamoylamino]phenyl]propanoic acid
PubChem CID122076921
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name3-[3-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]carbamoylamino]phenyl]propanoic acid
SMILESCC1CN(c2ccccc2NC(=O)Nc2cccc(CCC(=O)O)c2)CC(C)O1
InChIInChI=1S/C22H27N3O4/c1-15-13-25(14-16(2)29-15)20-9-4-3-8-19(20)24-22(28)23-18-7-5-6-17(12-18)10-11-21(26)27/h3-9,12,15-16H,10-11,13-14H2,1-2H3,(H,26,27)(H2,23,24,28)
InChIKeyBEHDIFVVHMIGJD-UHFFFAOYSA-N
XLogP3.96
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]carbamoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]carbamoylamino]phenyl]propanoic acid (CID 122076921) is 3-[3-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]carbamoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]carbamoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]carbamoylamino]phenyl]propanoic acid is CC1CN(c2ccccc2NC(=O)Nc2cccc(CCC(=O)O)c2)CC(C)O1.
What is the InChIKey of 3-[3-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]carbamoylamino]phenyl]propanoic acid?
The InChIKey is BEHDIFVVHMIGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-15-13-25(14-16(2)29-15)20-9-4-3-8-19(20)24-22(28)23-18-7-5-6-17(12-18)10-11-21(26)27/h3-9,12,15-16H,10-11,13-14H2,1-2H3,(H,26,27)(H2,23,24,28).
What are the key properties of 3-[3-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]carbamoylamino]phenyl]propanoic acid?
3-[3-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]carbamoylamino]phenyl]propanoic acid has a molecular weight of 397.48 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]carbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 122076921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).