2-methyl-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanoic acid

C14H24N2O3S — CID 106925284

IUPAC2-methyl-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanoic acid
SMILESCc1coc(SCCCCC(C)(NC(C)C)C(=O)O)n1
InChIInChI=1S/C14H24N2O3S/c1-10(2)16-14(4,12(17)18)7-5-6-8-20-13-15-11(3)9-19-13/h9-10,16H,5-8H2,1-4H3,(H,17,18)
InChIKeyYDHCHHDMXWZWRJ-UHFFFAOYSA-N
MW300.42 g/mol
LogP3.09
Rot. Bonds9

About 2-methyl-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanoic acid

2-methyl-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanoic acid (PubChem CID 106925284) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is 2-methyl-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanoic acid.

Molecular Properties

Compound Name2-methyl-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanoic acid
PubChem CID106925284
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name2-methyl-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanoic acid
SMILESCc1coc(SCCCCC(C)(NC(C)C)C(=O)O)n1
InChIInChI=1S/C14H24N2O3S/c1-10(2)16-14(4,12(17)18)7-5-6-8-20-13-15-11(3)9-19-13/h9-10,16H,5-8H2,1-4H3,(H,17,18)
InChIKeyYDHCHHDMXWZWRJ-UHFFFAOYSA-N
XLogP3.09
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanoic acid?
The IUPAC name of 2-methyl-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanoic acid (CID 106925284) is 2-methyl-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanoic acid.
What is the SMILES notation for 2-methyl-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanoic acid?
The canonical SMILES for 2-methyl-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanoic acid is Cc1coc(SCCCCC(C)(NC(C)C)C(=O)O)n1.
What is the InChIKey of 2-methyl-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanoic acid?
The InChIKey is YDHCHHDMXWZWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-10(2)16-14(4,12(17)18)7-5-6-8-20-13-15-11(3)9-19-13/h9-10,16H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 2-methyl-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanoic acid?
2-methyl-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanoic acid has a molecular weight of 300.42 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanoic acid is sourced from PubChem (CID 106925284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).