2-methyl-4-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanoic acid

C16H25NO2S — CID 64711047

IUPAC2-methyl-4-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanoic acid
SMILESCc1ccc(SC(C)CC(C)(NC(C)C)C(=O)O)cc1
InChIInChI=1S/C16H25NO2S/c1-11(2)17-16(5,15(18)19)10-13(4)20-14-8-6-12(3)7-9-14/h6-9,11,13,17H,10H2,1-5H3,(H,18,19)
InChIKeyGDEOZDCHNKAKCI-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.71
Rot. Bonds7

About 2-methyl-4-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanoic acid

2-methyl-4-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanoic acid (PubChem CID 64711047) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 2-methyl-4-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-4-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanoic acid
PubChem CID64711047
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name2-methyl-4-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanoic acid
SMILESCc1ccc(SC(C)CC(C)(NC(C)C)C(=O)O)cc1
InChIInChI=1S/C16H25NO2S/c1-11(2)17-16(5,15(18)19)10-13(4)20-14-8-6-12(3)7-9-14/h6-9,11,13,17H,10H2,1-5H3,(H,18,19)
InChIKeyGDEOZDCHNKAKCI-UHFFFAOYSA-N
XLogP3.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 2-methyl-4-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanoic acid (CID 64711047) is 2-methyl-4-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-4-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 2-methyl-4-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanoic acid is Cc1ccc(SC(C)CC(C)(NC(C)C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-4-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanoic acid?
The InChIKey is GDEOZDCHNKAKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-11(2)17-16(5,15(18)19)10-13(4)20-14-8-6-12(3)7-9-14/h6-9,11,13,17H,10H2,1-5H3,(H,18,19).
What are the key properties of 2-methyl-4-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanoic acid?
2-methyl-4-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanoic acid has a molecular weight of 295.45 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 64711047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).