2-[4-(dimethylamino)-4-oxobutyl]sulfanyl-3-methylbutanoic acid

C11H21NO3S — CID 105353850

IUPAC2-[4-(dimethylamino)-4-oxobutyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCCCC(=O)N(C)C)C(=O)O
InChIInChI=1S/C11H21NO3S/c1-8(2)10(11(14)15)16-7-5-6-9(13)12(3)4/h8,10H,5-7H2,1-4H3,(H,14,15)
InChIKeyNZHBXGFGFCGGQE-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.70
Rot. Bonds7

About 2-[4-(dimethylamino)-4-oxobutyl]sulfanyl-3-methylbutanoic acid

2-[4-(dimethylamino)-4-oxobutyl]sulfanyl-3-methylbutanoic acid (PubChem CID 105353850) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-4-oxobutyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)-4-oxobutyl]sulfanyl-3-methylbutanoic acid
PubChem CID105353850
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name2-[4-(dimethylamino)-4-oxobutyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCCCC(=O)N(C)C)C(=O)O
InChIInChI=1S/C11H21NO3S/c1-8(2)10(11(14)15)16-7-5-6-9(13)12(3)4/h8,10H,5-7H2,1-4H3,(H,14,15)
InChIKeyNZHBXGFGFCGGQE-UHFFFAOYSA-N
XLogP1.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dimethylamino)-4-oxobutyl]sulfanylbutanoic acid
CID 105352978
3-methyl-2-propylsulfanylbutanoic acid
CID 43188406
3-methyl-2-(3-methylbut-3-enylsulfanyl)butanoic acid
CID 105353997
2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioic acid
CID 87199417
2-(5,5-difluorohexylsulfanyl)-3-methylbutanoic acid
CID 87340152
3-methyl-2-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylbutanoic acid
CID 105353844
2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methylbutanoic acid
CID 105353977
2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353651
2-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 105354037
2-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105354127
N,N-dimethyldecanamide;N,N-dimethyloctanamide
CID 155099591
2-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
CID 105354164

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-4-oxobutyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-[4-(dimethylamino)-4-oxobutyl]sulfanyl-3-methylbutanoic acid (CID 105353850) is 2-[4-(dimethylamino)-4-oxobutyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-[4-(dimethylamino)-4-oxobutyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-[4-(dimethylamino)-4-oxobutyl]sulfanyl-3-methylbutanoic acid is CC(C)C(SCCCC(=O)N(C)C)C(=O)O.
What is the InChIKey of 2-[4-(dimethylamino)-4-oxobutyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is NZHBXGFGFCGGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-8(2)10(11(14)15)16-7-5-6-9(13)12(3)4/h8,10H,5-7H2,1-4H3,(H,14,15).
What are the key properties of 2-[4-(dimethylamino)-4-oxobutyl]sulfanyl-3-methylbutanoic acid?
2-[4-(dimethylamino)-4-oxobutyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 247.36 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-4-oxobutyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 105353850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).