2-[ethyl-[3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid

C20H29N3O5 — CID 122007344

IUPAC2-[ethyl-[3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCc2cc3c(cc2OC)CC(C)O3)C1
InChIInChI=1S/C20H29N3O5/c1-4-23(11-19(24)25)16-8-15(9-16)22-20(26)21-10-14-7-18-13(5-12(2)28-18)6-17(14)27-3/h6-7,12,15-16H,4-5,8-11H2,1-3H3,(H,24,25)(H2,21,22,26)
InChIKeyXCGGYALBJODVSS-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.76
Rot. Bonds8

About 2-[ethyl-[3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122007344) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[ethyl-[3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122007344
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name2-[ethyl-[3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCc2cc3c(cc2OC)CC(C)O3)C1
InChIInChI=1S/C20H29N3O5/c1-4-23(11-19(24)25)16-8-15(9-16)22-20(26)21-10-14-7-18-13(5-12(2)28-18)6-17(14)27-3/h6-7,12,15-16H,4-5,8-11H2,1-3H3,(H,24,25)(H2,21,22,26)
InChIKeyXCGGYALBJODVSS-UHFFFAOYSA-N
XLogP1.76
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[ethyl-[3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylcarbamoylamino]cyclobutyl]amino]acetic 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

2-[[3-[(4-chloro-2-methoxyphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122001341
2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 83890473
3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]propanoic acid
CID 115349492
2-[ethyl-[3-[(4-methylthiophen-3-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122012121
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]but-2-ynamide
CID 166405428
4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 119948541
(2R)-2-amino-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propanamide;hydrochloride
CID 120873345
3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-2,3-dimethylbutan-2-ol
CID 106186264
2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-N-propylacetamide
CID 78910509
N-ethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]propanamide
CID 78910537
2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]acetamide
CID 78911544
3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-N,N-dimethylpropanamide
CID 78989547

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid (CID 122007344) is 2-[ethyl-[3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NCc2cc3c(cc2OC)CC(C)O3)C1.
What is the InChIKey of 2-[ethyl-[3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is XCGGYALBJODVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-4-23(11-19(24)25)16-8-15(9-16)22-20(26)21-10-14-7-18-13(5-12(2)28-18)6-17(14)27-3/h6-7,12,15-16H,4-5,8-11H2,1-3H3,(H,24,25)(H2,21,22,26).
What are the key properties of 2-[ethyl-[3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 391.47 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122007344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).