3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid

C19H22N2O4 — CID 122094772

IUPAC3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid
SMILESCC(C)Oc1cccc(NC(=O)Nc2cccc(CCC(=O)O)c2)c1
InChIInChI=1S/C19H22N2O4/c1-13(2)25-17-8-4-7-16(12-17)21-19(24)20-15-6-3-5-14(11-15)9-10-18(22)23/h3-8,11-13H,9-10H2,1-2H3,(H,22,23)(H2,20,21,24)
InChIKeyZRVAHWLREJKKKZ-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.14
Rot. Bonds7

About 3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid

3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid (PubChem CID 122094772) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid
PubChem CID122094772
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid
SMILESCC(C)Oc1cccc(NC(=O)Nc2cccc(CCC(=O)O)c2)c1
InChIInChI=1S/C19H22N2O4/c1-13(2)25-17-8-4-7-16(12-17)21-19(24)20-15-6-3-5-14(11-15)9-10-18(22)23/h3-8,11-13H,9-10H2,1-2H3,(H,22,23)(H2,20,21,24)
InChIKeyZRVAHWLREJKKKZ-UHFFFAOYSA-N
XLogP4.14
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid
CID 113290372
3-[3-[[2-(1,1,1-trifluoropropan-2-yloxy)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122093645
3-[4-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]phenyl]propanoic acid
CID 119252327
5-oxo-5-(3-propan-2-yloxyanilino)pentanoic acid
CID 17154732
2-phenyl-N-(3-propan-2-yloxyphenyl)acetamide
CID 6458056
3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448
1-(3-fluorophenyl)-3-(3-propan-2-yloxyphenyl)urea
CID 11716200
3-[3-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]phenyl]propanoic acid
CID 122091143
2-[3-[2-(3-propan-2-yloxyphenyl)ethylcarbamoylamino]phenyl]acetamide
CID 118791176
3-[3-[(2-propoxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122074318
3-[3-(2,2-difluoroethylcarbamoylamino)phenyl]propanoic acid
CID 113303949
3-[3-[[2-(propan-2-ylamino)acetyl]amino]phenyl]propanoic acid
CID 115339893

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid (CID 122094772) is 3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid is CC(C)Oc1cccc(NC(=O)Nc2cccc(CCC(=O)O)c2)c1.
What is the InChIKey of 3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid?
The InChIKey is ZRVAHWLREJKKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-13(2)25-17-8-4-7-16(12-17)21-19(24)20-15-6-3-5-14(11-15)9-10-18(22)23/h3-8,11-13H,9-10H2,1-2H3,(H,22,23)(H2,20,21,24).
What are the key properties of 3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid?
3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid has a molecular weight of 342.40 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 122094772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).