2-[ethyl-[3-[1-(4-fluorophenyl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid

C18H22FN3O3 — CID 122026580

IUPAC2-[ethyl-[3-[1-(4-fluorophenyl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid
SMILESC#CC(NC(=O)NC1CC(N(CC)CC(=O)O)C1)c1ccc(F)cc1
InChIInChI=1S/C18H22FN3O3/c1-3-16(12-5-7-13(19)8-6-12)21-18(25)20-14-9-15(10-14)22(4-2)11-17(23)24/h1,5-8,14-16H,4,9-11H2,2H3,(H,23,24)(H2,20,21,25)
InChIKeyRSKYSJNGEREROI-UHFFFAOYSA-N
MW347.39 g/mol
LogP1.74
Rot. Bonds7

About 2-[ethyl-[3-[1-(4-fluorophenyl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[1-(4-fluorophenyl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122026580) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-[ethyl-[3-[1-(4-fluorophenyl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[1-(4-fluorophenyl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122026580
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name2-[ethyl-[3-[1-(4-fluorophenyl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid
SMILESC#CC(NC(=O)NC1CC(N(CC)CC(=O)O)C1)c1ccc(F)cc1
InChIInChI=1S/C18H22FN3O3/c1-3-16(12-5-7-13(19)8-6-12)21-18(25)20-14-9-15(10-14)22(4-2)11-17(23)24/h1,5-8,14-16H,4,9-11H2,2H3,(H,23,24)(H2,20,21,25)
InChIKeyRSKYSJNGEREROI-UHFFFAOYSA-N
XLogP1.74
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl-[3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122091506
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-[[3-[[4-(difluoromethyl)phenyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122010152
2-[ethyl-[3-[1-(4-pyridin-4-ylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122004710
2-[ethyl-[3-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]cyclobutyl]amino]acetic acid
CID 128995508
2-[ethyl-[3-[[1-[2-(4-fluorophenyl)propan-2-yl]cyclopropyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122026415
2-[[3-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122014573
2-[[3-[[(1R)-1-cyclopropylethyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122026475
2-[ethyl-[3-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122010631
2-[[3-[[2-(difluoromethoxy)-4-fluorophenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122085730
2-[ethyl-[3-[[1-hydroxy-3-(2-methylphenyl)propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122026092

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[1-(4-fluorophenyl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[1-(4-fluorophenyl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid (CID 122026580) is 2-[ethyl-[3-[1-(4-fluorophenyl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[1-(4-fluorophenyl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[1-(4-fluorophenyl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid is C#CC(NC(=O)NC1CC(N(CC)CC(=O)O)C1)c1ccc(F)cc1.
What is the InChIKey of 2-[ethyl-[3-[1-(4-fluorophenyl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is RSKYSJNGEREROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-3-16(12-5-7-13(19)8-6-12)21-18(25)20-14-9-15(10-14)22(4-2)11-17(23)24/h1,5-8,14-16H,4,9-11H2,2H3,(H,23,24)(H2,20,21,25).
What are the key properties of 2-[ethyl-[3-[1-(4-fluorophenyl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[1-(4-fluorophenyl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 347.39 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[1-(4-fluorophenyl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122026580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).