2-methyl-4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoic acid

C11H21NO3S — CID 79326686

IUPAC2-methyl-4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoic acid
SMILESCC(C)NC(C)(CCSC1COC1)C(=O)O
InChIInChI=1S/C11H21NO3S/c1-8(2)12-11(3,10(13)14)4-5-16-9-6-15-7-9/h8-9,12H,4-7H2,1-3H3,(H,13,14)
InChIKeyBNUBYEGEYCCPEB-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.35
Rot. Bonds7

About 2-methyl-4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoic acid

2-methyl-4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoic acid (PubChem CID 79326686) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-methyl-4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoic acid
PubChem CID79326686
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name2-methyl-4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoic acid
SMILESCC(C)NC(C)(CCSC1COC1)C(=O)O
InChIInChI=1S/C11H21NO3S/c1-8(2)12-11(3,10(13)14)4-5-16-9-6-15-7-9/h8-9,12H,4-7H2,1-3H3,(H,13,14)
InChIKeyBNUBYEGEYCCPEB-UHFFFAOYSA-N
XLogP1.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoic acid?
The IUPAC name of 2-methyl-4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoic acid (CID 79326686) is 2-methyl-4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoic acid is CC(C)NC(C)(CCSC1COC1)C(=O)O.
What is the InChIKey of 2-methyl-4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoic acid?
The InChIKey is BNUBYEGEYCCPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-8(2)12-11(3,10(13)14)4-5-16-9-6-15-7-9/h8-9,12H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 2-methyl-4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoic acid?
2-methyl-4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoic acid has a molecular weight of 247.36 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 79326686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).