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

C14H22N2O4S — CID 3109045

IUPAC3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-carboxyethyl)amino]propanoic acid
SMILESCc1nc(N(CCC(=O)O)CCC(=O)O)sc1C(C)(C)C
InChIInChI=1S/C14H22N2O4S/c1-9-12(14(2,3)4)21-13(15-9)16(7-5-10(17)18)8-6-11(19)20/h5-8H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyGNAXHDYHDZADRO-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.50
Rot. Bonds7

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

3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-carboxyethyl)amino]propanoic acid (PubChem CID 3109045) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-carboxyethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-carboxyethyl)amino]propanoic acid
PubChem CID3109045
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-carboxyethyl)amino]propanoic acid
SMILESCc1nc(N(CCC(=O)O)CCC(=O)O)sc1C(C)(C)C
InChIInChI=1S/C14H22N2O4S/c1-9-12(14(2,3)4)21-13(15-9)16(7-5-10(17)18)8-6-11(19)20/h5-8H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyGNAXHDYHDZADRO-UHFFFAOYSA-N
XLogP2.50
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-carboxyethyl)amino]propanoic acid?
The IUPAC name of 3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-carboxyethyl)amino]propanoic acid (CID 3109045) is 3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-carboxyethyl)amino]propanoic acid.
What is the SMILES notation for 3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-carboxyethyl)amino]propanoic acid?
The canonical SMILES for 3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-carboxyethyl)amino]propanoic acid is Cc1nc(N(CCC(=O)O)CCC(=O)O)sc1C(C)(C)C.
What is the InChIKey of 3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-carboxyethyl)amino]propanoic acid?
The InChIKey is GNAXHDYHDZADRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-9-12(14(2,3)4)21-13(15-9)16(7-5-10(17)18)8-6-11(19)20/h5-8H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-carboxyethyl)amino]propanoic acid?
3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-carboxyethyl)amino]propanoic acid has a molecular weight of 314.41 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-carboxyethyl)amino]propanoic acid is sourced from PubChem (CID 3109045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).