3-[tert-butyl-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]amino]propanoic acid

C14H24N2O2S — CID 65058660

IUPAC3-[tert-butyl-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]amino]propanoic acid
SMILESCc1nc(C(C)N(CCC(=O)O)C(C)(C)C)c(C)s1
InChIInChI=1S/C14H24N2O2S/c1-9(13-10(2)19-11(3)15-13)16(14(4,5)6)8-7-12(17)18/h9H,7-8H2,1-6H3,(H,17,18)
InChIKeyHKGLUJQYDYILAN-UHFFFAOYSA-N
MW284.43 g/mol
LogP3.40
Rot. Bonds5

About 3-[tert-butyl-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]amino]propanoic acid

3-[tert-butyl-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]amino]propanoic acid (PubChem CID 65058660) has the molecular formula C14H24N2O2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 3-[tert-butyl-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]amino]propanoic acid
PubChem CID65058660
Molecular FormulaC14H24N2O2S
Molecular Weight284.43 g/mol
Exact Mass284.16
IUPAC Name3-[tert-butyl-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]amino]propanoic acid
SMILESCc1nc(C(C)N(CCC(=O)O)C(C)(C)C)c(C)s1
InChIInChI=1S/C14H24N2O2S/c1-9(13-10(2)19-11(3)15-13)16(14(4,5)6)8-7-12(17)18/h9H,7-8H2,1-6H3,(H,17,18)
InChIKeyHKGLUJQYDYILAN-UHFFFAOYSA-N
XLogP3.40
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]amino]propanoic acid (CID 65058660) is 3-[tert-butyl-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]amino]propanoic acid is Cc1nc(C(C)N(CCC(=O)O)C(C)(C)C)c(C)s1.
What is the InChIKey of 3-[tert-butyl-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]amino]propanoic acid?
The InChIKey is HKGLUJQYDYILAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S/c1-9(13-10(2)19-11(3)15-13)16(14(4,5)6)8-7-12(17)18/h9H,7-8H2,1-6H3,(H,17,18).
What are the key properties of 3-[tert-butyl-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]amino]propanoic acid?
3-[tert-butyl-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]amino]propanoic acid has a molecular weight of 284.43 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]amino]propanoic acid is sourced from PubChem (CID 65058660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).