2-[[3-[2-(3,4-difluorophenyl)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid

C17H23F2N3O3 — CID 122011275

IUPAC2-[[3-[2-(3,4-difluorophenyl)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C17H23F2N3O3/c1-2-22(10-16(23)24)13-8-12(9-13)21-17(25)20-6-5-11-3-4-14(18)15(19)7-11/h3-4,7,12-13H,2,5-6,8-10H2,1H3,(H,23,24)(H2,20,21,25)
InChIKeyFFDQJVOQTNKIIR-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.74
Rot. Bonds8

About 2-[[3-[2-(3,4-difluorophenyl)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[2-(3,4-difluorophenyl)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122011275) has the molecular formula C17H23F2N3O3 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[[3-[2-(3,4-difluorophenyl)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[2-(3,4-difluorophenyl)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122011275
Molecular FormulaC17H23F2N3O3
Molecular Weight355.39 g/mol
Exact Mass355.17
IUPAC Name2-[[3-[2-(3,4-difluorophenyl)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C17H23F2N3O3/c1-2-22(10-16(23)24)13-8-12(9-13)21-17(25)20-6-5-11-3-4-14(18)15(19)7-11/h3-4,7,12-13H,2,5-6,8-10H2,1H3,(H,23,24)(H2,20,21,25)
InChIKeyFFDQJVOQTNKIIR-UHFFFAOYSA-N
XLogP1.74
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[ethyl-[3-[2-(4-methylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122002549
2-[ethyl-[3-[3-[(3-fluorobenzoyl)amino]propylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122001646
2-[[3-[[4-(difluoromethyl)phenyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122010152
2-[[3-[[2-(3,4-difluorophenyl)oxolan-3-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122009090
2-[ethyl-[3-[(4-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073470
2-[[3-[(4-chlorophenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073561
2-[ethyl-[3-[[3-(4-fluorophenyl)cyclobutyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122015286
2-[ethyl-[3-[(2,3,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122094164
2-[[3-[(4-chloro-2-methoxyphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122001341
2-[ethyl-[3-[(1-methylcyclopropyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122005006
2-[[3-[2-(4-chlorophenoxy)propylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122004329
2-[ethyl-[3-[(1-phenylsulfanylcyclopropyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122001573

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(3,4-difluorophenyl)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[2-(3,4-difluorophenyl)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid (CID 122011275) is 2-[[3-[2-(3,4-difluorophenyl)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[2-(3,4-difluorophenyl)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[2-(3,4-difluorophenyl)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NCCc2ccc(F)c(F)c2)C1.
What is the InChIKey of 2-[[3-[2-(3,4-difluorophenyl)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is FFDQJVOQTNKIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O3/c1-2-22(10-16(23)24)13-8-12(9-13)21-17(25)20-6-5-11-3-4-14(18)15(19)7-11/h3-4,7,12-13H,2,5-6,8-10H2,1H3,(H,23,24)(H2,20,21,25).
What are the key properties of 2-[[3-[2-(3,4-difluorophenyl)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[2-(3,4-difluorophenyl)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 355.39 g/mol, XLogP of 1.74, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(3,4-difluorophenyl)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122011275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).