2-[[3-(1,3-dihydroisoindole-2-carbonylamino)cyclobutyl]-ethylamino]acetic acid

C17H23N3O3 — CID 122026644

IUPAC2-[[3-(1,3-dihydroisoindole-2-carbonylamino)cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N2Cc3ccccc3C2)C1
InChIInChI=1S/C17H23N3O3/c1-2-19(11-16(21)22)15-7-14(8-15)18-17(23)20-9-12-5-3-4-6-13(12)10-20/h3-6,14-15H,2,7-11H2,1H3,(H,18,23)(H,21,22)
InChIKeyFIBQWWRIFWOFKD-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.65
Rot. Bonds5

About 2-[[3-(1,3-dihydroisoindole-2-carbonylamino)cyclobutyl]-ethylamino]acetic acid

2-[[3-(1,3-dihydroisoindole-2-carbonylamino)cyclobutyl]-ethylamino]acetic acid (PubChem CID 122026644) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-[[3-(1,3-dihydroisoindole-2-carbonylamino)cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(1,3-dihydroisoindole-2-carbonylamino)cyclobutyl]-ethylamino]acetic acid
PubChem CID122026644
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name2-[[3-(1,3-dihydroisoindole-2-carbonylamino)cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N2Cc3ccccc3C2)C1
InChIInChI=1S/C17H23N3O3/c1-2-19(11-16(21)22)15-7-14(8-15)18-17(23)20-9-12-5-3-4-6-13(12)10-20/h3-6,14-15H,2,7-11H2,1H3,(H,18,23)(H,21,22)
InChIKeyFIBQWWRIFWOFKD-UHFFFAOYSA-N
XLogP1.65
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[ethyl-[3-(2,4,5,6-tetrahydro-1H-3-benzazocine-3-carbonylamino)cyclobutyl]amino]acetic acid
CID 122026459
2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122026055
2-[ethyl-[3-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122026384
2-[ethyl-[3-[[4-(2-phenylethyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026996
2-[ethyl-[3-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122027069
2-[[3-[(5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122025561
2-[[3-[(3-cyclopropylpyrrolidine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122025748
2-[ethyl-[3-[[3-(1-methylpiperidin-4-yl)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122025782
2-[ethyl-[3-[[4-[(2-fluorophenyl)methylidene]piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026239
2-[ethyl-[3-[(2-phenylpiperidine-1-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122025635
2-[ethyl-[3-[(2-methylmorpholine-4-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122025885
2-[ethyl-[3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)cyclobutyl]amino]acetic acid
CID 122153092

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-dihydroisoindole-2-carbonylamino)cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-(1,3-dihydroisoindole-2-carbonylamino)cyclobutyl]-ethylamino]acetic acid (CID 122026644) is 2-[[3-(1,3-dihydroisoindole-2-carbonylamino)cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-(1,3-dihydroisoindole-2-carbonylamino)cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-(1,3-dihydroisoindole-2-carbonylamino)cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N2Cc3ccccc3C2)C1.
What is the InChIKey of 2-[[3-(1,3-dihydroisoindole-2-carbonylamino)cyclobutyl]-ethylamino]acetic acid?
The InChIKey is FIBQWWRIFWOFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-2-19(11-16(21)22)15-7-14(8-15)18-17(23)20-9-12-5-3-4-6-13(12)10-20/h3-6,14-15H,2,7-11H2,1H3,(H,18,23)(H,21,22).
What are the key properties of 2-[[3-(1,3-dihydroisoindole-2-carbonylamino)cyclobutyl]-ethylamino]acetic acid?
2-[[3-(1,3-dihydroisoindole-2-carbonylamino)cyclobutyl]-ethylamino]acetic acid has a molecular weight of 317.39 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-dihydroisoindole-2-carbonylamino)cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122026644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).