3-(1-methoxycyclobutyl)-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]propanoic acid

C22H23NO5 — CID 167881116

IUPAC3-(1-methoxycyclobutyl)-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]propanoic acid
SMILESCOC1(CC(NC(=O)c2oc3c(ccc4ccccc43)c2C)C(=O)O)CCC1
InChIInChI=1S/C22H23NO5/c1-13-15-9-8-14-6-3-4-7-16(14)19(15)28-18(13)20(24)23-17(21(25)26)12-22(27-2)10-5-11-22/h3-4,6-9,17H,5,10-12H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyOUXCMVYYNXRVRV-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.04
Rot. Bonds6

About 3-(1-methoxycyclobutyl)-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]propanoic acid

3-(1-methoxycyclobutyl)-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]propanoic acid (PubChem CID 167881116) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-(1-methoxycyclobutyl)-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(1-methoxycyclobutyl)-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]propanoic acid
PubChem CID167881116
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name3-(1-methoxycyclobutyl)-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]propanoic acid
SMILESCOC1(CC(NC(=O)c2oc3c(ccc4ccccc43)c2C)C(=O)O)CCC1
InChIInChI=1S/C22H23NO5/c1-13-15-9-8-14-6-3-4-7-16(14)19(15)28-18(13)20(24)23-17(21(25)26)12-22(27-2)10-5-11-22/h3-4,6-9,17H,5,10-12H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyOUXCMVYYNXRVRV-UHFFFAOYSA-N
XLogP4.04
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(1-methoxycyclobutyl)-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

3-methyl-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]butanoic acid
CID 119348344
3-methyl-N-[(1R)-1-phenylethyl]benzo[g][1]benzofuran-2-carboxamide
CID 7945436
N-(4-fluorophenyl)-3-methylbenzo[g][1]benzofuran-2-carboxamide
CID 7733139
3-methyl-N-[3-(methylamino)propyl]benzo[g][1]benzofuran-2-carboxamide
CID 119430725
3-methyl-N-(3-methylbutyl)benzo[g][1]benzofuran-2-carboxamide
CID 7926460
4-methoxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid
CID 62480713
3-methyl-N-[3-(methylamino)propyl]benzo[g][1]benzofuran-2-carboxamide;hydrochloride
CID 119430724
N-[3-[(2-methoxyacetyl)amino]phenyl]-3-methylbenzo[g][1]benzofuran-2-carboxamide
CID 30831158
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-methylbenzo[g][1]benzofuran-2-carboxamide
CID 7534992
3-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 43357642
N-(2,3-dimethylphenyl)-3-methylbenzo[g][1]benzofuran-2-carboxamide
CID 7946958
6-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]hexanoic acid
CID 119352194

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxycyclobutyl)-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(1-methoxycyclobutyl)-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]propanoic acid (CID 167881116) is 3-(1-methoxycyclobutyl)-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(1-methoxycyclobutyl)-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(1-methoxycyclobutyl)-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]propanoic acid is COC1(CC(NC(=O)c2oc3c(ccc4ccccc43)c2C)C(=O)O)CCC1.
What is the InChIKey of 3-(1-methoxycyclobutyl)-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]propanoic acid?
The InChIKey is OUXCMVYYNXRVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-13-15-9-8-14-6-3-4-7-16(14)19(15)28-18(13)20(24)23-17(21(25)26)12-22(27-2)10-5-11-22/h3-4,6-9,17H,5,10-12H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 3-(1-methoxycyclobutyl)-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]propanoic acid?
3-(1-methoxycyclobutyl)-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]propanoic acid has a molecular weight of 381.43 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxycyclobutyl)-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 167881116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).