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

C11H18N2O4S2 — CID 103414111

IUPAC3-[tert-butyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid
SMILESCc1ncc(S(=O)(=O)N(CCC(=O)O)C(C)(C)C)s1
InChIInChI=1S/C11H18N2O4S2/c1-8-12-7-10(18-8)19(16,17)13(11(2,3)4)6-5-9(14)15/h7H,5-6H2,1-4H3,(H,14,15)
InChIKeyYFDSZGSUHQWJJN-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.72
Rot. Bonds5

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

3-[tert-butyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid (PubChem CID 103414111) has the molecular formula C11H18N2O4S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-[tert-butyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid
PubChem CID103414111
Molecular FormulaC11H18N2O4S2
Molecular Weight306.41 g/mol
Exact Mass306.07
IUPAC Name3-[tert-butyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid
SMILESCc1ncc(S(=O)(=O)N(CCC(=O)O)C(C)(C)C)s1
InChIInChI=1S/C11H18N2O4S2/c1-8-12-7-10(18-8)19(16,17)13(11(2,3)4)6-5-9(14)15/h7H,5-6H2,1-4H3,(H,14,15)
InChIKeyYFDSZGSUHQWJJN-UHFFFAOYSA-N
XLogP1.72
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid (CID 103414111) is 3-[tert-butyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid is Cc1ncc(S(=O)(=O)N(CCC(=O)O)C(C)(C)C)s1.
What is the InChIKey of 3-[tert-butyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid?
The InChIKey is YFDSZGSUHQWJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S2/c1-8-12-7-10(18-8)19(16,17)13(11(2,3)4)6-5-9(14)15/h7H,5-6H2,1-4H3,(H,14,15).
What are the key properties of 3-[tert-butyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid?
3-[tert-butyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid has a molecular weight of 306.41 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid is sourced from PubChem (CID 103414111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).