4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylcarbamoylamino)-5-phenylpentanoic acid

C20H28N2O4 — CID 122006783

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylcarbamoylamino)-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)NC1CCCC2OCCC12
InChIInChI=1S/C20H28N2O4/c23-19(24)10-9-15(13-14-5-2-1-3-6-14)21-20(25)22-17-7-4-8-18-16(17)11-12-26-18/h1-3,5-6,15-18H,4,7-13H2,(H,23,24)(H2,21,22,25)
InChIKeyWSWJUPJYMHNWHK-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.72
Rot. Bonds7

About 4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylcarbamoylamino)-5-phenylpentanoic acid

4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylcarbamoylamino)-5-phenylpentanoic acid (PubChem CID 122006783) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylcarbamoylamino)-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylcarbamoylamino)-5-phenylpentanoic acid
PubChem CID122006783
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylcarbamoylamino)-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)NC1CCCC2OCCC12
InChIInChI=1S/C20H28N2O4/c23-19(24)10-9-15(13-14-5-2-1-3-6-14)21-20(25)22-17-7-4-8-18-16(17)11-12-26-18/h1-3,5-6,15-18H,4,7-13H2,(H,23,24)(H2,21,22,25)
InChIKeyWSWJUPJYMHNWHK-UHFFFAOYSA-N
XLogP2.72
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylcarbamoylamino)-5-phenylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-cyanocyclopentyl)carbamoylamino]-5-phenylpentanoic acid
CID 122010045
4-[[4-(oxolan-2-yl)piperidine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122028037
4-[(4-methylthiolan-3-yl)carbamoylamino]-5-phenylpentanoic acid
CID 122014034
4-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122010016
5-phenyl-4-[[(2R,4R)-2-pyridin-2-yloxan-4-yl]carbamoylamino]pentanoic acid
CID 122016696
4-[(1-cyclobutyl-3-hydroxypropan-2-yl)carbamoylamino]-5-phenylpentanoic acid
CID 122027588
4-[[2-(oxolan-2-yl)acetyl]amino]-5-phenylpentanoic acid
CID 120547201
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-5-phenylpentanoic acid
CID 122027700
4-[(6-oxo-5-azaspiro[3.5]nonan-9-yl)carbamoylamino]-5-phenylpentanoic acid
CID 122013672
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
4-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-5-phenylpentanoic acid
CID 122001001
4-[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]-5-phenylpentanoic acid
CID 122016121

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylcarbamoylamino)-5-phenylpentanoic acid?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylcarbamoylamino)-5-phenylpentanoic acid (CID 122006783) is 4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylcarbamoylamino)-5-phenylpentanoic acid.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylcarbamoylamino)-5-phenylpentanoic acid?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylcarbamoylamino)-5-phenylpentanoic acid is O=C(O)CCC(Cc1ccccc1)NC(=O)NC1CCCC2OCCC12.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylcarbamoylamino)-5-phenylpentanoic acid?
The InChIKey is WSWJUPJYMHNWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c23-19(24)10-9-15(13-14-5-2-1-3-6-14)21-20(25)22-17-7-4-8-18-16(17)11-12-26-18/h1-3,5-6,15-18H,4,7-13H2,(H,23,24)(H2,21,22,25).
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylcarbamoylamino)-5-phenylpentanoic acid?
4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylcarbamoylamino)-5-phenylpentanoic acid has a molecular weight of 360.45 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylcarbamoylamino)-5-phenylpentanoic acid is sourced from PubChem (CID 122006783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).