2-[ethyl-[3-[(6-methyl-1,3-benzodioxol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid

C17H23N3O5 — CID 122089238

IUPAC2-[ethyl-[3-[(6-methyl-1,3-benzodioxol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)Nc2cc3c(cc2C)OCO3)C1
InChIInChI=1S/C17H23N3O5/c1-3-20(8-16(21)22)12-5-11(6-12)18-17(23)19-13-7-15-14(4-10(13)2)24-9-25-15/h4,7,11-12H,3,5-6,8-9H2,1-2H3,(H,21,22)(H2,18,19,23)
InChIKeyLIUVRLKJOWVBQR-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.78
Rot. Bonds6

About 2-[ethyl-[3-[(6-methyl-1,3-benzodioxol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[(6-methyl-1,3-benzodioxol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122089238) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-[ethyl-[3-[(6-methyl-1,3-benzodioxol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[(6-methyl-1,3-benzodioxol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122089238
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name2-[ethyl-[3-[(6-methyl-1,3-benzodioxol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)Nc2cc3c(cc2C)OCO3)C1
InChIInChI=1S/C17H23N3O5/c1-3-20(8-16(21)22)12-5-11(6-12)18-17(23)19-13-7-15-14(4-10(13)2)24-9-25-15/h4,7,11-12H,3,5-6,8-9H2,1-2H3,(H,21,22)(H2,18,19,23)
InChIKeyLIUVRLKJOWVBQR-UHFFFAOYSA-N
XLogP1.78
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[ethyl-[3-[(2-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073443
2-[[3-[(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122090721
2-[ethyl-[3-[(2,3,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122094164
2-[[3-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 128993619
2-[[3-[(2-chloro-4-methylphenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073682
2-[ethyl-[3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122076815
2-[ethyl-[3-[[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122092571
2-[ethyl-[3-[(3-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073438
2-[[3-[[2,4-di(propan-2-yl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122075668
2-[ethyl-[3-[(4-methyl-2-propoxyphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122076851
2-[ethyl-[3-[(4-ethyl-3-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122087509
2-[[3-(1,3-benzodioxol-5-ylsulfonylamino)cyclobutyl]-ethylamino]acetic acid
CID 122070358

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[(6-methyl-1,3-benzodioxol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[(6-methyl-1,3-benzodioxol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid (CID 122089238) is 2-[ethyl-[3-[(6-methyl-1,3-benzodioxol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[(6-methyl-1,3-benzodioxol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[(6-methyl-1,3-benzodioxol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)Nc2cc3c(cc2C)OCO3)C1.
What is the InChIKey of 2-[ethyl-[3-[(6-methyl-1,3-benzodioxol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is LIUVRLKJOWVBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-3-20(8-16(21)22)12-5-11(6-12)18-17(23)19-13-7-15-14(4-10(13)2)24-9-25-15/h4,7,11-12H,3,5-6,8-9H2,1-2H3,(H,21,22)(H2,18,19,23).
What are the key properties of 2-[ethyl-[3-[(6-methyl-1,3-benzodioxol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[(6-methyl-1,3-benzodioxol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 349.39 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[(6-methyl-1,3-benzodioxol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122089238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).