2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid

C15H25N3O2S — CID 65040777

IUPAC2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid
SMILESCc1nc(SCCC(C)(NC(C)C)C(=O)O)nc(C)c1C
InChIInChI=1S/C15H25N3O2S/c1-9(2)18-15(6,13(19)20)7-8-21-14-16-11(4)10(3)12(5)17-14/h9,18H,7-8H2,1-6H3,(H,19,20)
InChIKeyLYDBBRVSQCLNST-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.73
Rot. Bonds7

About 2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid

2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid (PubChem CID 65040777) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid
PubChem CID65040777
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid
SMILESCc1nc(SCCC(C)(NC(C)C)C(=O)O)nc(C)c1C
InChIInChI=1S/C15H25N3O2S/c1-9(2)18-15(6,13(19)20)7-8-21-14-16-11(4)10(3)12(5)17-14/h9,18H,7-8H2,1-6H3,(H,19,20)
InChIKeyLYDBBRVSQCLNST-UHFFFAOYSA-N
XLogP2.73
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid?
The IUPAC name of 2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid (CID 65040777) is 2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid.
What is the SMILES notation for 2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid?
The canonical SMILES for 2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid is Cc1nc(SCCC(C)(NC(C)C)C(=O)O)nc(C)c1C.
What is the InChIKey of 2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid?
The InChIKey is LYDBBRVSQCLNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-9(2)18-15(6,13(19)20)7-8-21-14-16-11(4)10(3)12(5)17-14/h9,18H,7-8H2,1-6H3,(H,19,20).
What are the key properties of 2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid?
2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid has a molecular weight of 311.45 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid is sourced from PubChem (CID 65040777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).