4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid

C22H26N2O5 — CID 122027220

IUPAC4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid
SMILESCN(CC1COc2ccccc2O1)C(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C22H26N2O5/c1-24(14-18-15-28-19-9-5-6-10-20(19)29-18)22(27)23-17(11-12-21(25)26)13-16-7-3-2-4-8-16/h2-10,17-18H,11-15H2,1H3,(H,23,27)(H,25,26)
InChIKeyBSPXEBNAORJSJQ-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.94
Rot. Bonds8

About 4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid

4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid (PubChem CID 122027220) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid
PubChem CID122027220
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid
SMILESCN(CC1COc2ccccc2O1)C(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C22H26N2O5/c1-24(14-18-15-28-19-9-5-6-10-20(19)29-18)22(27)23-17(11-12-21(25)26)13-16-7-3-2-4-8-16/h2-10,17-18H,11-15H2,1H3,(H,23,27)(H,25,26)
InChIKeyBSPXEBNAORJSJQ-UHFFFAOYSA-N
XLogP2.94
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid with MolForge

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Related Compounds

4-[[cyclobutylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122028421
4-[[methyl-[2-(oxan-4-yl)ethyl]carbamoyl]amino]-5-phenylpentanoic acid
CID 122027689
4-[[[(1R,2R)-2-hydroxycyclohexyl]-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122028067
4-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027340
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid
CID 60833770
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-1-methylurea
CID 41253956
3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea
CID 55472456
4-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027344
4-[[[3-(dimethylamino)phenyl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027640
4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027271
4-[[methyl(pent-4-enyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122028340
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutanamide
CID 61258863

Frequently Asked Questions

What is the IUPAC name of 4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid?
The IUPAC name of 4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid (CID 122027220) is 4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid is CN(CC1COc2ccccc2O1)C(=O)NC(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid?
The InChIKey is BSPXEBNAORJSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-24(14-18-15-28-19-9-5-6-10-20(19)29-18)22(27)23-17(11-12-21(25)26)13-16-7-3-2-4-8-16/h2-10,17-18H,11-15H2,1H3,(H,23,27)(H,25,26).
What are the key properties of 4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid?
4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid has a molecular weight of 398.46 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid is sourced from PubChem (CID 122027220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).