2-methyl-4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)pentanoic acid

C17H27NO2S — CID 64702935

IUPAC2-methyl-4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CC(C)SCc1ccccc1C)C(=O)O
InChIInChI=1S/C17H27NO2S/c1-5-10-18-17(4,16(19)20)11-14(3)21-12-15-9-7-6-8-13(15)2/h6-9,14,18H,5,10-12H2,1-4H3,(H,19,20)
InChIKeyGBDMEUAGNQMZRT-UHFFFAOYSA-N
MW309.47 g/mol
LogP3.85
Rot. Bonds9

About 2-methyl-4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)pentanoic acid

2-methyl-4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)pentanoic acid (PubChem CID 64702935) has the molecular formula C17H27NO2S and a molecular weight of 309.47 g/mol. Its IUPAC name is 2-methyl-4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)pentanoic acid
PubChem CID64702935
Molecular FormulaC17H27NO2S
Molecular Weight309.47 g/mol
Exact Mass309.18
IUPAC Name2-methyl-4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CC(C)SCc1ccccc1C)C(=O)O
InChIInChI=1S/C17H27NO2S/c1-5-10-18-17(4,16(19)20)11-14(3)21-12-15-9-7-6-8-13(15)2/h6-9,14,18H,5,10-12H2,1-4H3,(H,19,20)
InChIKeyGBDMEUAGNQMZRT-UHFFFAOYSA-N
XLogP3.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 64712032
2-methyl-4-methylsulfanyl-2-(propylamino)pentanoic acid
CID 64712091
2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoic acid
CID 107756173
2-(ethylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 62770204
2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)pentanoic acid
CID 107782178
2-[(2-methylphenyl)methylsulfanyl]propan-1-ol
CID 115659346
4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 64710033
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 64703316
2-(cyclopropylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 55113216
3-amino-2-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 64695857
N,N-diethyl-2-[(2-methylphenyl)methylsulfanyl]propanamide
CID 78841431
3-(2-methoxyphenyl)-2-methyl-2-(propylamino)propanoic acid
CID 60929115

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)pentanoic acid?
The IUPAC name of 2-methyl-4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)pentanoic acid (CID 64702935) is 2-methyl-4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)pentanoic acid?
The canonical SMILES for 2-methyl-4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)pentanoic acid is CCCNC(C)(CC(C)SCc1ccccc1C)C(=O)O.
What is the InChIKey of 2-methyl-4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)pentanoic acid?
The InChIKey is GBDMEUAGNQMZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-5-10-18-17(4,16(19)20)11-14(3)21-12-15-9-7-6-8-13(15)2/h6-9,14,18H,5,10-12H2,1-4H3,(H,19,20).
What are the key properties of 2-methyl-4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)pentanoic acid?
2-methyl-4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)pentanoic acid has a molecular weight of 309.47 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)pentanoic acid is sourced from PubChem (CID 64702935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).