2-methyl-4-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid

C14H29NO2S — CID 107755844

IUPAC2-methyl-4-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
SMILESCC(C)NC(C)(CC(C)SC(C)C(C)C)C(=O)O
InChIInChI=1S/C14H29NO2S/c1-9(2)12(6)18-11(5)8-14(7,13(16)17)15-10(3)4/h9-12,15H,8H2,1-7H3,(H,16,17)
InChIKeyCJXRIEUESOHQHJ-UHFFFAOYSA-N
MW275.46 g/mol
LogP3.38
Rot. Bonds8

About 2-methyl-4-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid

2-methyl-4-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid (PubChem CID 107755844) has the molecular formula C14H29NO2S and a molecular weight of 275.46 g/mol. Its IUPAC name is 2-methyl-4-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-4-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
PubChem CID107755844
Molecular FormulaC14H29NO2S
Molecular Weight275.46 g/mol
Exact Mass275.19
IUPAC Name2-methyl-4-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
SMILESCC(C)NC(C)(CC(C)SC(C)C(C)C)C(=O)O
InChIInChI=1S/C14H29NO2S/c1-9(2)12(6)18-11(5)8-14(7,13(16)17)15-10(3)4/h9-12,15H,8H2,1-7H3,(H,16,17)
InChIKeyCJXRIEUESOHQHJ-UHFFFAOYSA-N
XLogP3.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 2-methyl-4-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid (CID 107755844) is 2-methyl-4-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-4-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 2-methyl-4-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid is CC(C)NC(C)(CC(C)SC(C)C(C)C)C(=O)O.
What is the InChIKey of 2-methyl-4-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid?
The InChIKey is CJXRIEUESOHQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2S/c1-9(2)12(6)18-11(5)8-14(7,13(16)17)15-10(3)4/h9-12,15H,8H2,1-7H3,(H,16,17).
What are the key properties of 2-methyl-4-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid?
2-methyl-4-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid has a molecular weight of 275.46 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 107755844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).