2-[[3-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid

C17H23ClFN3O4 — CID 122016450

IUPAC2-[[3-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCCOc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C17H23ClFN3O4/c1-2-22(10-16(23)24)12-7-11(8-12)21-17(25)20-5-6-26-13-3-4-14(18)15(19)9-13/h3-4,9,11-12H,2,5-8,10H2,1H3,(H,23,24)(H2,20,21,25)
InChIKeyOFNPALZKAWSSGR-UHFFFAOYSA-N
MW387.84 g/mol
LogP2.09
Rot. Bonds9

About 2-[[3-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122016450) has the molecular formula C17H23ClFN3O4 and a molecular weight of 387.84 g/mol. Its IUPAC name is 2-[[3-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122016450
Molecular FormulaC17H23ClFN3O4
Molecular Weight387.84 g/mol
Exact Mass387.14
IUPAC Name2-[[3-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCCOc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C17H23ClFN3O4/c1-2-22(10-16(23)24)12-7-11(8-12)21-17(25)20-5-6-26-13-3-4-14(18)15(19)9-13/h3-4,9,11-12H,2,5-8,10H2,1H3,(H,23,24)(H2,20,21,25)
InChIKeyOFNPALZKAWSSGR-UHFFFAOYSA-N
XLogP2.09
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[ethyl-[3-[2-(4-methylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122002549
2-[ethyl-[3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122076815
2-[[3-[(4-chloro-2-methoxyphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122001341
2-[ethyl-[3-[3-[(3-fluorobenzoyl)amino]propylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122001646
2-[[3-[(4-chlorophenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073561
2-[[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073417
2-[[3-[[2-(3-chlorophenoxy)ethyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122027008
2-[[3-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122077416
2-[ethyl-[3-[[3-(4-fluorophenyl)cyclobutyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122015286
2-[ethyl-[3-[(4-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073470
2-[ethyl-[3-[2-(2-methylpropylsulfanyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122007958
2-[[3-[[4-(difluoromethyl)phenyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122010152

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid (CID 122016450) is 2-[[3-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NCCOc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of 2-[[3-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is OFNPALZKAWSSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3O4/c1-2-22(10-16(23)24)12-7-11(8-12)21-17(25)20-5-6-26-13-3-4-14(18)15(19)9-13/h3-4,9,11-12H,2,5-8,10H2,1H3,(H,23,24)(H2,20,21,25).
What are the key properties of 2-[[3-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 387.84 g/mol, XLogP of 2.09, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122016450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).