3-[3-[[4-(oxolan-3-yl)phenyl]carbamoylamino]phenyl]propanoic acid

C20H22N2O4 — CID 122094327

IUPAC3-[3-[[4-(oxolan-3-yl)phenyl]carbamoylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)Nc2ccc(C3CCOC3)cc2)c1
InChIInChI=1S/C20H22N2O4/c23-19(24)9-4-14-2-1-3-18(12-14)22-20(25)21-17-7-5-15(6-8-17)16-10-11-26-13-16/h1-3,5-8,12,16H,4,9-11,13H2,(H,23,24)(H2,21,22,25)
InChIKeyVHYXZKRRCRRZLA-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.85
Rot. Bonds6

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

3-[3-[[4-(oxolan-3-yl)phenyl]carbamoylamino]phenyl]propanoic acid (PubChem CID 122094327) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[3-[[4-(oxolan-3-yl)phenyl]carbamoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[4-(oxolan-3-yl)phenyl]carbamoylamino]phenyl]propanoic acid
PubChem CID122094327
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name3-[3-[[4-(oxolan-3-yl)phenyl]carbamoylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)Nc2ccc(C3CCOC3)cc2)c1
InChIInChI=1S/C20H22N2O4/c23-19(24)9-4-14-2-1-3-18(12-14)22-20(25)21-17-7-5-15(6-8-17)16-10-11-26-13-16/h1-3,5-8,12,16H,4,9-11,13H2,(H,23,24)(H2,21,22,25)
InChIKeyVHYXZKRRCRRZLA-UHFFFAOYSA-N
XLogP3.85
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122076784
4-methyl-4-[[4-(oxolan-3-yl)phenyl]carbamoylamino]pentanoic acid
CID 122094321
3-[3-(oxolan-2-ylmethylcarbamoylamino)phenyl]propanoic acid
CID 115340590
3-[3-[(4-aminooxolane-3-carbonyl)amino]phenyl]propanoic acid
CID 115339875
3-[3-(piperidin-4-ylcarbamoylamino)phenyl]propanoic acid
CID 115340762
methyl N-[2-methyl-3-[[4-(oxolan-3-yl)phenyl]carbamoylamino]phenyl]carbamate
CID 126815159
3-[3-[(3-cyclopropyl-1-methylpyrazol-5-yl)carbamoylamino]phenyl]propanoic acid
CID 122094646
3-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid
CID 117481669
3-[3-(piperidine-4-carbonylamino)phenyl]propanoic acid
CID 115339856
3-[3-[[(2R,3R)-2-pyridin-4-yloxolane-3-carbonyl]amino]phenyl]propanoic acid
CID 138045892
3-[3-[(4-cyclopropyl-2-methylpyrimidin-5-yl)carbamoylamino]phenyl]propanoic acid
CID 122092517
3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(oxolan-3-yl)phenyl]carbamoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[4-(oxolan-3-yl)phenyl]carbamoylamino]phenyl]propanoic acid (CID 122094327) is 3-[3-[[4-(oxolan-3-yl)phenyl]carbamoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[4-(oxolan-3-yl)phenyl]carbamoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[4-(oxolan-3-yl)phenyl]carbamoylamino]phenyl]propanoic acid is O=C(O)CCc1cccc(NC(=O)Nc2ccc(C3CCOC3)cc2)c1.
What is the InChIKey of 3-[3-[[4-(oxolan-3-yl)phenyl]carbamoylamino]phenyl]propanoic acid?
The InChIKey is VHYXZKRRCRRZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c23-19(24)9-4-14-2-1-3-18(12-14)22-20(25)21-17-7-5-15(6-8-17)16-10-11-26-13-16/h1-3,5-8,12,16H,4,9-11,13H2,(H,23,24)(H2,21,22,25).
What are the key properties of 3-[3-[[4-(oxolan-3-yl)phenyl]carbamoylamino]phenyl]propanoic acid?
3-[3-[[4-(oxolan-3-yl)phenyl]carbamoylamino]phenyl]propanoic acid has a molecular weight of 354.41 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(oxolan-3-yl)phenyl]carbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 122094327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).