2-[ethyl-[3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]cyclobutyl]amino]acetic acid

C14H24F3N3O4 — CID 122011326

IUPAC2-[ethyl-[3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCCC(OC)C(F)(F)F)C1
InChIInChI=1S/C14H24F3N3O4/c1-3-20(8-12(21)22)10-6-9(7-10)19-13(23)18-5-4-11(24-2)14(15,16)17/h9-11H,3-8H2,1-2H3,(H,21,22)(H2,18,19,23)
InChIKeyDSYSHMCHTCOEFR-UHFFFAOYSA-N
MW355.36 g/mol
LogP1.19
Rot. Bonds9

About 2-[ethyl-[3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122011326) has the molecular formula C14H24F3N3O4 and a molecular weight of 355.36 g/mol. Its IUPAC name is 2-[ethyl-[3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122011326
Molecular FormulaC14H24F3N3O4
Molecular Weight355.36 g/mol
Exact Mass355.17
IUPAC Name2-[ethyl-[3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCCC(OC)C(F)(F)F)C1
InChIInChI=1S/C14H24F3N3O4/c1-3-20(8-12(21)22)10-6-9(7-10)19-13(23)18-5-4-11(24-2)14(15,16)17/h9-11H,3-8H2,1-2H3,(H,21,22)(H2,18,19,23)
InChIKeyDSYSHMCHTCOEFR-UHFFFAOYSA-N
XLogP1.19
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl-[3-(3-methoxybutylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122000048
2-[ethyl-[3-(2-methoxybutylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122014845
2-[ethyl-[3-(3,5,5-trimethylhexylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122011167
2-[ethyl-[3-[2-(2-methylpropylsulfanyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122007958
2-[ethyl-[3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122004267
2-[ethyl-[3-(thian-4-ylmethylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122002068
2-[ethyl-[3-[(1-methylcyclopropyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122005006
2-[ethyl-[3-[[(1R,2S)-2-propan-2-ylcyclopropyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122016603
2-[ethyl-[3-[2-(4-methylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122002549
2-[[3-[(2,2-dimethylcyclopropyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122001969
2-[ethyl-[3-[(1-hydroxy-4,4-dimethylpentan-3-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122025575
2-[[3-[(2-cyclopentyl-2-methylpropyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122007740

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]cyclobutyl]amino]acetic acid (CID 122011326) is 2-[ethyl-[3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NCCC(OC)C(F)(F)F)C1.
What is the InChIKey of 2-[ethyl-[3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is DSYSHMCHTCOEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3O4/c1-3-20(8-12(21)22)10-6-9(7-10)19-13(23)18-5-4-11(24-2)14(15,16)17/h9-11H,3-8H2,1-2H3,(H,21,22)(H2,18,19,23).
What are the key properties of 2-[ethyl-[3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 355.36 g/mol, XLogP of 1.19, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122011326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).