2-methyl-4-methylsulfanyl-2-(propylamino)pentanoic acid

C10H21NO2S — CID 64712091

IUPAC2-methyl-4-methylsulfanyl-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CC(C)SC)C(=O)O
InChIInChI=1S/C10H21NO2S/c1-5-6-11-10(3,9(12)13)7-8(2)14-4/h8,11H,5-7H2,1-4H3,(H,12,13)
InChIKeyCKPVHRKHXPSTAT-UHFFFAOYSA-N
MW219.35 g/mol
LogP1.97
Rot. Bonds7

About 2-methyl-4-methylsulfanyl-2-(propylamino)pentanoic acid

2-methyl-4-methylsulfanyl-2-(propylamino)pentanoic acid (PubChem CID 64712091) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is 2-methyl-4-methylsulfanyl-2-(propylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-4-methylsulfanyl-2-(propylamino)pentanoic acid
PubChem CID64712091
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Name2-methyl-4-methylsulfanyl-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CC(C)SC)C(=O)O
InChIInChI=1S/C10H21NO2S/c1-5-6-11-10(3,9(12)13)7-8(2)14-4/h8,11H,5-7H2,1-4H3,(H,12,13)
InChIKeyCKPVHRKHXPSTAT-UHFFFAOYSA-N
XLogP1.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-methyl-4-methylsulfanyl-2-(propylamino)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoic acid
CID 107756173
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 64703316
4-[ethyl(methyl)amino]-2-methyl-2-(propylamino)pentanoic acid
CID 64727424
4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 64710033
4-(2-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 64712032
2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)pentanoic acid
CID 107782178
2-methyl-4-[methyl(2-methylpropyl)amino]-2-(propylamino)pentanoic acid
CID 64725842
2-methyl-4-(2-methylbutan-2-yloxy)-2-(propylamino)pentanoic acid
CID 64708806
4-[butan-2-yl(ethyl)amino]-2-methyl-2-(propylamino)pentanoic acid
CID 64726647
2-methyl-4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)pentanoic acid
CID 64702935
2-(cyclopropylamino)-2-methyl-4-methylsulfanylpentanoic acid
CID 64710146
2-methyl-4-propan-2-ylsulfanyl-2-(propylamino)pentanamide
CID 64709561

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-methylsulfanyl-2-(propylamino)pentanoic acid?
The IUPAC name of 2-methyl-4-methylsulfanyl-2-(propylamino)pentanoic acid (CID 64712091) is 2-methyl-4-methylsulfanyl-2-(propylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-4-methylsulfanyl-2-(propylamino)pentanoic acid?
The canonical SMILES for 2-methyl-4-methylsulfanyl-2-(propylamino)pentanoic acid is CCCNC(C)(CC(C)SC)C(=O)O.
What is the InChIKey of 2-methyl-4-methylsulfanyl-2-(propylamino)pentanoic acid?
The InChIKey is CKPVHRKHXPSTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-5-6-11-10(3,9(12)13)7-8(2)14-4/h8,11H,5-7H2,1-4H3,(H,12,13).
What are the key properties of 2-methyl-4-methylsulfanyl-2-(propylamino)pentanoic acid?
2-methyl-4-methylsulfanyl-2-(propylamino)pentanoic acid has a molecular weight of 219.35 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylsulfanyl-2-(propylamino)pentanoic acid is sourced from PubChem (CID 64712091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).