2-methyl-2-(methylamino)-3-(3-methylbutylsulfanyl)propanoic acid

C10H21NO2S — CID 107756350

IUPAC2-methyl-2-(methylamino)-3-(3-methylbutylsulfanyl)propanoic acid
SMILESCNC(C)(CSCCC(C)C)C(=O)O
InChIInChI=1S/C10H21NO2S/c1-8(2)5-6-14-7-10(3,11-4)9(12)13/h8,11H,5-7H2,1-4H3,(H,12,13)
InChIKeyALYUKOPYAOSZEF-UHFFFAOYSA-N
MW219.35 g/mol
LogP1.83
Rot. Bonds7

About 2-methyl-2-(methylamino)-3-(3-methylbutylsulfanyl)propanoic acid

2-methyl-2-(methylamino)-3-(3-methylbutylsulfanyl)propanoic acid (PubChem CID 107756350) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-3-(3-methylbutylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-3-(3-methylbutylsulfanyl)propanoic acid
PubChem CID107756350
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Name2-methyl-2-(methylamino)-3-(3-methylbutylsulfanyl)propanoic acid
SMILESCNC(C)(CSCCC(C)C)C(=O)O
InChIInChI=1S/C10H21NO2S/c1-8(2)5-6-14-7-10(3,11-4)9(12)13/h8,11H,5-7H2,1-4H3,(H,12,13)
InChIKeyALYUKOPYAOSZEF-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoic acid
CID 107756213
2-hydroxy-2-methyl-3-(3-methylbutylsulfanyl)propanoic acid
CID 107746438
methyl 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoate
CID 107756180
methyl 2-(ethylamino)-2-methyl-3-(3-methylbutylsulfanyl)propanoate
CID 107756184
2,2-dimethyl-3-[[2-(3-methylbutylsulfanyl)acetyl]amino]propanoic acid
CID 119249698
2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoic acid
CID 107756173
3-methyl-1-(3-methylbutylsulfanyl)butane
CID 10990
methyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate
CID 107756142
2-methyl-2-(methylamino)-4-[methyl(2-methylbutyl)amino]pentanoic acid
CID 64711907
2-methyl-2-(3-methylbutylamino)pentanoic acid
CID 43619536
methyl 2-amino-2-cyclopropyl-3-(3-methylbutylsulfanyl)propanoate
CID 107756174
methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate
CID 107756352

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-3-(3-methylbutylsulfanyl)propanoic acid?
The IUPAC name of 2-methyl-2-(methylamino)-3-(3-methylbutylsulfanyl)propanoic acid (CID 107756350) is 2-methyl-2-(methylamino)-3-(3-methylbutylsulfanyl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(methylamino)-3-(3-methylbutylsulfanyl)propanoic acid?
The canonical SMILES for 2-methyl-2-(methylamino)-3-(3-methylbutylsulfanyl)propanoic acid is CNC(C)(CSCCC(C)C)C(=O)O.
What is the InChIKey of 2-methyl-2-(methylamino)-3-(3-methylbutylsulfanyl)propanoic acid?
The InChIKey is ALYUKOPYAOSZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-8(2)5-6-14-7-10(3,11-4)9(12)13/h8,11H,5-7H2,1-4H3,(H,12,13).
What are the key properties of 2-methyl-2-(methylamino)-3-(3-methylbutylsulfanyl)propanoic acid?
2-methyl-2-(methylamino)-3-(3-methylbutylsulfanyl)propanoic acid has a molecular weight of 219.35 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-3-(3-methylbutylsulfanyl)propanoic acid is sourced from PubChem (CID 107756350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).