2-[ethyl-[3-[[1-[2-(4-fluorophenyl)propan-2-yl]cyclopropyl]carbamoylamino]cyclobutyl]amino]acetic acid

C21H30FN3O3 — CID 122026415

IUPAC2-[ethyl-[3-[[1-[2-(4-fluorophenyl)propan-2-yl]cyclopropyl]carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NC2(C(C)(C)c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C21H30FN3O3/c1-4-25(13-18(26)27)17-11-16(12-17)23-19(28)24-21(9-10-21)20(2,3)14-5-7-15(22)8-6-14/h5-8,16-17H,4,9-13H2,1-3H3,(H,26,27)(H2,23,24,28)
InChIKeyQQVMPLGWYAPETP-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.87
Rot. Bonds8

About 2-[ethyl-[3-[[1-[2-(4-fluorophenyl)propan-2-yl]cyclopropyl]carbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[[1-[2-(4-fluorophenyl)propan-2-yl]cyclopropyl]carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122026415) has the molecular formula C21H30FN3O3 and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-[ethyl-[3-[[1-[2-(4-fluorophenyl)propan-2-yl]cyclopropyl]carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[[1-[2-(4-fluorophenyl)propan-2-yl]cyclopropyl]carbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122026415
Molecular FormulaC21H30FN3O3
Molecular Weight391.49 g/mol
Exact Mass391.23
IUPAC Name2-[ethyl-[3-[[1-[2-(4-fluorophenyl)propan-2-yl]cyclopropyl]carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NC2(C(C)(C)c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C21H30FN3O3/c1-4-25(13-18(26)27)17-11-16(12-17)23-19(28)24-21(9-10-21)20(2,3)14-5-7-15(22)8-6-14/h5-8,16-17H,4,9-13H2,1-3H3,(H,26,27)(H2,23,24,28)
InChIKeyQQVMPLGWYAPETP-UHFFFAOYSA-N
XLogP2.87
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[ethyl-[3-[[1-(2-phenylpropan-2-yl)cyclopropyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122026419
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-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122091506
2-[ethyl-[3-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]cyclobutyl]amino]acetic acid
CID 128995508
2-[[3-[2-(4-chlorophenyl)propan-2-ylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122025902
2-[ethyl-[3-[1-(4-fluorophenyl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122026580
2-[ethyl-[3-[(1-methylcyclopropyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122005006
2-[[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073417
2-[ethyl-[3-[2-(4-nitrophenyl)propan-2-ylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122026291
2-[[3-[[4-(tert-butylcarbamoyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122075351
2-[ethyl-[3-[(1-phenylsulfanylcyclopropyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122001573

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[1-[2-(4-fluorophenyl)propan-2-yl]cyclopropyl]carbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[[1-[2-(4-fluorophenyl)propan-2-yl]cyclopropyl]carbamoylamino]cyclobutyl]amino]acetic acid (CID 122026415) is 2-[ethyl-[3-[[1-[2-(4-fluorophenyl)propan-2-yl]cyclopropyl]carbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[[1-[2-(4-fluorophenyl)propan-2-yl]cyclopropyl]carbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[[1-[2-(4-fluorophenyl)propan-2-yl]cyclopropyl]carbamoylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NC2(C(C)(C)c3ccc(F)cc3)CC2)C1.
What is the InChIKey of 2-[ethyl-[3-[[1-[2-(4-fluorophenyl)propan-2-yl]cyclopropyl]carbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is QQVMPLGWYAPETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O3/c1-4-25(13-18(26)27)17-11-16(12-17)23-19(28)24-21(9-10-21)20(2,3)14-5-7-15(22)8-6-14/h5-8,16-17H,4,9-13H2,1-3H3,(H,26,27)(H2,23,24,28).
What are the key properties of 2-[ethyl-[3-[[1-[2-(4-fluorophenyl)propan-2-yl]cyclopropyl]carbamoylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[[1-[2-(4-fluorophenyl)propan-2-yl]cyclopropyl]carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 391.49 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[[1-[2-(4-fluorophenyl)propan-2-yl]cyclopropyl]carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122026415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).