2-[[3-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid

C18H28F3N3O4S — CID 167885427

IUPAC2-[[3-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid
SMILESCCN(CC(=O)O)C1CC(NCc2ncc(C(C)(C)C)s2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O2S.C2HF3O2/c1-5-19(10-15(20)21)12-6-11(7-12)17-9-14-18-8-13(22-14)16(2,3)4;3-2(4,5)1(6)7/h8,11-12,17H,5-7,9-10H2,1-4H3,(H,20,21);(H,6,7)
InChIKeyDKAOCPKKVGFYIR-UHFFFAOYSA-N
MW439.50 g/mol
LogP3.10
Rot. Bonds7

About 2-[[3-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid

2-[[3-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 167885427) has the molecular formula C18H28F3N3O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 2-[[3-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[3-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID167885427
Molecular FormulaC18H28F3N3O4S
Molecular Weight439.50 g/mol
Exact Mass439.18
IUPAC Name2-[[3-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid
SMILESCCN(CC(=O)O)C1CC(NCc2ncc(C(C)(C)C)s2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O2S.C2HF3O2/c1-5-19(10-15(20)21)12-6-11(7-12)17-9-14-18-8-13(22-14)16(2,3)4;3-2(4,5)1(6)7/h8,11-12,17H,5-7,9-10H2,1-4H3,(H,20,21);(H,6,7)
InChIKeyDKAOCPKKVGFYIR-UHFFFAOYSA-N
XLogP3.10
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[[3-[(5-bromo-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042657
2-[[3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042243
2-[[3-[(5-bromothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042225
2-[[3-[(5-tert-butylpyridine-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122111308
2-[ethyl-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122042240
2-[ethyl-[3-[[6-[ethyl(methyl)amino]-3-pyridinyl]methylamino]cyclobutyl]amino]acetic acid
CID 122042424
2-[ethyl-[3-[[2-(furan-2-yl)-1,3-thiazol-5-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122042374
2-[[3-[(4-chlorophenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042459
2-[[3-(cyclooctylamino)cyclobutyl]-ethylamino]acetic acid
CID 122042803
2-[[3-[(3-tert-butylcyclobutyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122042136
2-[[3-[(4-cyanothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122041998
2-[[3-[[4-(cyclopropylmethoxy)phenyl]methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042425

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[3-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid (CID 167885427) is 2-[[3-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[3-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[3-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid is CCN(CC(=O)O)C1CC(NCc2ncc(C(C)(C)C)s2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[3-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DKAOCPKKVGFYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S.C2HF3O2/c1-5-19(10-15(20)21)12-6-11(7-12)17-9-14-18-8-13(22-14)16(2,3)4;3-2(4,5)1(6)7/h8,11-12,17H,5-7,9-10H2,1-4H3,(H,20,21);(H,6,7).
What are the key properties of 2-[[3-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid?
2-[[3-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 439.50 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167885427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).