(3S)-3-(tert-butylsulfinylamino)-3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid

C11H20N4O3S — CID 122538234

IUPAC(3S)-3-(tert-butylsulfinylamino)-3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid
SMILESCn1ncnc1[C@](C)(CC(=O)O)NS(=O)C(C)(C)C
InChIInChI=1S/C11H20N4O3S/c1-10(2,3)19(18)14-11(4,6-8(16)17)9-12-7-13-15(9)5/h7,14H,6H2,1-5H3,(H,16,17)/t11-,19?/m0/s1
InChIKeyHFTVZPSAZMEWPQ-IFGYVTRGSA-N
MW288.37 g/mol
LogP0.56
Rot. Bonds5

About (3S)-3-(tert-butylsulfinylamino)-3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid

(3S)-3-(tert-butylsulfinylamino)-3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid (PubChem CID 122538234) has the molecular formula C11H20N4O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is (3S)-3-(tert-butylsulfinylamino)-3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-(tert-butylsulfinylamino)-3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid
PubChem CID122538234
Molecular FormulaC11H20N4O3S
Molecular Weight288.37 g/mol
Exact Mass288.13
IUPAC Name(3S)-3-(tert-butylsulfinylamino)-3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid
SMILESCn1ncnc1[C@](C)(CC(=O)O)NS(=O)C(C)(C)C
InChIInChI=1S/C11H20N4O3S/c1-10(2,3)19(18)14-11(4,6-8(16)17)9-12-7-13-15(9)5/h7,14H,6H2,1-5H3,(H,16,17)/t11-,19?/m0/s1
InChIKeyHFTVZPSAZMEWPQ-IFGYVTRGSA-N
XLogP0.56
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(tert-butylsulfinylamino)-3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid?
The IUPAC name of (3S)-3-(tert-butylsulfinylamino)-3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid (CID 122538234) is (3S)-3-(tert-butylsulfinylamino)-3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid.
What is the SMILES notation for (3S)-3-(tert-butylsulfinylamino)-3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid?
The canonical SMILES for (3S)-3-(tert-butylsulfinylamino)-3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid is Cn1ncnc1[C@](C)(CC(=O)O)NS(=O)C(C)(C)C.
What is the InChIKey of (3S)-3-(tert-butylsulfinylamino)-3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid?
The InChIKey is HFTVZPSAZMEWPQ-IFGYVTRGSA-N. The full InChI is InChI=1S/C11H20N4O3S/c1-10(2,3)19(18)14-11(4,6-8(16)17)9-12-7-13-15(9)5/h7,14H,6H2,1-5H3,(H,16,17)/t11-,19?/m0/s1.
What are the key properties of (3S)-3-(tert-butylsulfinylamino)-3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid?
(3S)-3-(tert-butylsulfinylamino)-3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid has a molecular weight of 288.37 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(tert-butylsulfinylamino)-3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid is sourced from PubChem (CID 122538234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).