3-[3-[[2-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoylamino]phenyl]propanoic acid

C20H22N6O3 — CID 122089674

IUPAC3-[3-[[2-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoylamino]phenyl]propanoic acid
SMILESCC(C)n1nnnc1-c1ccccc1NC(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C20H22N6O3/c1-13(2)26-19(23-24-25-26)16-8-3-4-9-17(16)22-20(29)21-15-7-5-6-14(12-15)10-11-18(27)28/h3-9,12-13H,10-11H2,1-2H3,(H,27,28)(H2,21,22,29)
InChIKeyCXFSXGIPWWCSFM-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.58
Rot. Bonds7

About 3-[3-[[2-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoylamino]phenyl]propanoic acid

3-[3-[[2-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoylamino]phenyl]propanoic acid (PubChem CID 122089674) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 3-[3-[[2-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoylamino]phenyl]propanoic acid
PubChem CID122089674
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name3-[3-[[2-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoylamino]phenyl]propanoic acid
SMILESCC(C)n1nnnc1-c1ccccc1NC(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C20H22N6O3/c1-13(2)26-19(23-24-25-26)16-8-3-4-9-17(16)22-20(29)21-15-7-5-6-14(12-15)10-11-18(27)28/h3-9,12-13H,10-11H2,1-2H3,(H,27,28)(H2,21,22,29)
InChIKeyCXFSXGIPWWCSFM-UHFFFAOYSA-N
XLogP3.58
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-ethylpyrazol-4-yl)-3-[2-(1-propan-2-yltetrazol-5-yl)phenyl]urea
CID 75477180
2-ethoxy-N-[2-(1-propan-2-yltetrazol-5-yl)phenyl]propanamide
CID 75503548
3-[3-[[2-(1,1,1-trifluoropropan-2-yloxy)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122093645
3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122094772
3-[3-[(2-propoxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122074318
3-[3-[[1-(3-methylbutyl)-5-propan-2-ylpyrazol-4-yl]carbamoylamino]phenyl]propanoic acid
CID 122091522
1-(1-cyanobutan-2-yl)-3-[2-(1-propan-2-yltetrazol-5-yl)phenyl]urea
CID 86797560
3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]propanoic acid
CID 115341020
3-[3-[[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122079144
3-[3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoylamino]phenyl]propanoic acid
CID 122088610
4-[[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122089353
3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid
CID 113290372

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoylamino]phenyl]propanoic acid (CID 122089674) is 3-[3-[[2-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoylamino]phenyl]propanoic acid is CC(C)n1nnnc1-c1ccccc1NC(=O)Nc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[[2-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoylamino]phenyl]propanoic acid?
The InChIKey is CXFSXGIPWWCSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-13(2)26-19(23-24-25-26)16-8-3-4-9-17(16)22-20(29)21-15-7-5-6-14(12-15)10-11-18(27)28/h3-9,12-13H,10-11H2,1-2H3,(H,27,28)(H2,21,22,29).
What are the key properties of 3-[3-[[2-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoylamino]phenyl]propanoic acid?
3-[3-[[2-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoylamino]phenyl]propanoic acid has a molecular weight of 394.44 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 122089674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).