2-[[3-(1-benzofuran-6-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid

C17H21N3O4 — CID 122094518

IUPAC2-[[3-(1-benzofuran-6-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)Nc2ccc3ccoc3c2)C1
InChIInChI=1S/C17H21N3O4/c1-2-20(10-16(21)22)14-7-13(8-14)19-17(23)18-12-4-3-11-5-6-24-15(11)9-12/h3-6,9,13-14H,2,7-8,10H2,1H3,(H,21,22)(H2,18,19,23)
InChIKeyGGYUPQCEKAVCHO-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.49
Rot. Bonds6

About 2-[[3-(1-benzofuran-6-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid

2-[[3-(1-benzofuran-6-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid (PubChem CID 122094518) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[[3-(1-benzofuran-6-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(1-benzofuran-6-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid
PubChem CID122094518
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-[[3-(1-benzofuran-6-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)Nc2ccc3ccoc3c2)C1
InChIInChI=1S/C17H21N3O4/c1-2-20(10-16(21)22)14-7-13(8-14)19-17(23)18-12-4-3-11-5-6-24-15(11)9-12/h3-6,9,13-14H,2,7-8,10H2,1H3,(H,21,22)(H2,18,19,23)
InChIKeyGGYUPQCEKAVCHO-UHFFFAOYSA-N
XLogP2.49
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl-[3-[(4-ethyl-3-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122087509
2-[[3-[(4-chlorophenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073561
2-[ethyl-[3-[(4-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073470
2-[ethyl-[3-[(2-methoxycarbonyl-1-benzofuran-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122076318
2-[ethyl-[3-[(3-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073438
2-[ethyl-[3-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122093141
2-[[3-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122075721
2-[ethyl-[3-[(3-methoxy-4-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122092361
2-[ethyl-[3-[(3-methoxy-4-propan-2-yloxyphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122090122
2-[[3-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122093363
2-[[3-[[4-(tert-butylcarbamoyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122075351
2-[[3-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122077416

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-benzofuran-6-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-(1-benzofuran-6-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid (CID 122094518) is 2-[[3-(1-benzofuran-6-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-(1-benzofuran-6-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-(1-benzofuran-6-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)Nc2ccc3ccoc3c2)C1.
What is the InChIKey of 2-[[3-(1-benzofuran-6-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid?
The InChIKey is GGYUPQCEKAVCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-2-20(10-16(21)22)14-7-13(8-14)19-17(23)18-12-4-3-11-5-6-24-15(11)9-12/h3-6,9,13-14H,2,7-8,10H2,1H3,(H,21,22)(H2,18,19,23).
What are the key properties of 2-[[3-(1-benzofuran-6-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid?
2-[[3-(1-benzofuran-6-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid has a molecular weight of 331.37 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-benzofuran-6-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122094518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).