2-ethyl-2-[2-[(2-methylcyclopropyl)methylamino]-1,3-thiazol-4-yl]butanoic acid

C14H22N2O2S — CID 112752487

IUPAC2-ethyl-2-[2-[(2-methylcyclopropyl)methylamino]-1,3-thiazol-4-yl]butanoic acid
SMILESCCC(CC)(C(=O)O)c1csc(NCC2CC2C)n1
InChIInChI=1S/C14H22N2O2S/c1-4-14(5-2,12(17)18)11-8-19-13(16-11)15-7-10-6-9(10)3/h8-10H,4-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyIHMFMNVRMRDSIA-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.35
Rot. Bonds7

About 2-ethyl-2-[2-[(2-methylcyclopropyl)methylamino]-1,3-thiazol-4-yl]butanoic acid

2-ethyl-2-[2-[(2-methylcyclopropyl)methylamino]-1,3-thiazol-4-yl]butanoic acid (PubChem CID 112752487) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-ethyl-2-[2-[(2-methylcyclopropyl)methylamino]-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[2-[(2-methylcyclopropyl)methylamino]-1,3-thiazol-4-yl]butanoic acid
PubChem CID112752487
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name2-ethyl-2-[2-[(2-methylcyclopropyl)methylamino]-1,3-thiazol-4-yl]butanoic acid
SMILESCCC(CC)(C(=O)O)c1csc(NCC2CC2C)n1
InChIInChI=1S/C14H22N2O2S/c1-4-14(5-2,12(17)18)11-8-19-13(16-11)15-7-10-6-9(10)3/h8-10H,4-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyIHMFMNVRMRDSIA-UHFFFAOYSA-N
XLogP3.35
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[2-[(2-methylcyclopropyl)methylamino]-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of 2-ethyl-2-[2-[(2-methylcyclopropyl)methylamino]-1,3-thiazol-4-yl]butanoic acid (CID 112752487) is 2-ethyl-2-[2-[(2-methylcyclopropyl)methylamino]-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[2-[(2-methylcyclopropyl)methylamino]-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[2-[(2-methylcyclopropyl)methylamino]-1,3-thiazol-4-yl]butanoic acid is CCC(CC)(C(=O)O)c1csc(NCC2CC2C)n1.
What is the InChIKey of 2-ethyl-2-[2-[(2-methylcyclopropyl)methylamino]-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is IHMFMNVRMRDSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-4-14(5-2,12(17)18)11-8-19-13(16-11)15-7-10-6-9(10)3/h8-10H,4-7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-ethyl-2-[2-[(2-methylcyclopropyl)methylamino]-1,3-thiazol-4-yl]butanoic acid?
2-ethyl-2-[2-[(2-methylcyclopropyl)methylamino]-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 282.41 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[2-[(2-methylcyclopropyl)methylamino]-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 112752487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).