2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)pentanoic acid

C12H23NO3S — CID 106495532

IUPAC2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)pentanoic acid
SMILESCNC(C)(CC(C)SCC1CCCO1)C(=O)O
InChIInChI=1S/C12H23NO3S/c1-9(7-12(2,13-3)11(14)15)17-8-10-5-4-6-16-10/h9-10,13H,4-8H2,1-3H3,(H,14,15)
InChIKeyKCQYDSDJNSGRHQ-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.74
Rot. Bonds7

About 2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)pentanoic acid

2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)pentanoic acid (PubChem CID 106495532) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)pentanoic acid
PubChem CID106495532
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)pentanoic acid
SMILESCNC(C)(CC(C)SCC1CCCO1)C(=O)O
InChIInChI=1S/C12H23NO3S/c1-9(7-12(2,13-3)11(14)15)17-8-10-5-4-6-16-10/h9-10,13H,4-8H2,1-3H3,(H,14,15)
InChIKeyKCQYDSDJNSGRHQ-UHFFFAOYSA-N
XLogP1.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-2-methyl-4-(oxolan-2-ylmethylsulfanyl)pentanoate
CID 106495684
2-(oxolan-2-ylmethylsulfanyl)propan-1-amine
CID 66242081
2-amino-2-methyl-4-(oxolan-2-ylmethylsulfanyl)pentanenitrile
CID 106495473
2,4-dimethyl-2-(oxan-2-ylmethylamino)pentanoic acid
CID 114998033
2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoic acid
CID 106495705
methyl 2-methyl-2-(methylamino)-6-(oxolan-2-ylmethylsulfanyl)hexanoate
CID 106495524
methyl 2-methyl-2-(methylamino)-4-[methyl(oxolan-2-ylmethyl)amino]pentanoate
CID 64709105
2,4-dimethyl-2-[1-(oxolan-2-yl)ethylamino]pentanoic acid
CID 114994031
ethyl 4-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)pentanoate
CID 64704550
N-[2-(oxolan-2-ylmethylsulfanyl)propyl]aniline
CID 106495831
N-[2-(oxolan-2-ylmethylsulfanyl)propyl]cyclopentanamine
CID 106495862
2-methyl-2-(methylamino)-4-[methyl(oxan-2-ylmethyl)amino]pentanamide
CID 64711413

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)pentanoic acid?
The IUPAC name of 2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)pentanoic acid (CID 106495532) is 2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)pentanoic acid.
What is the SMILES notation for 2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)pentanoic acid?
The canonical SMILES for 2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)pentanoic acid is CNC(C)(CC(C)SCC1CCCO1)C(=O)O.
What is the InChIKey of 2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)pentanoic acid?
The InChIKey is KCQYDSDJNSGRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-9(7-12(2,13-3)11(14)15)17-8-10-5-4-6-16-10/h9-10,13H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)pentanoic acid?
2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)pentanoic acid has a molecular weight of 261.39 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)pentanoic acid is sourced from PubChem (CID 106495532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).