2-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid

C12H21NO3S — CID 105352604

IUPAC2-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid
SMILESC=C(C)CN(CC)C(=O)CSC(CC)C(=O)O
InChIInChI=1S/C12H21NO3S/c1-5-10(12(15)16)17-8-11(14)13(6-2)7-9(3)4/h10H,3,5-8H2,1-2,4H3,(H,15,16)
InChIKeyVVMRJXHNTQRNEE-UHFFFAOYSA-N
MW259.37 g/mol
LogP2.01
Rot. Bonds8

About 2-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid

2-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 105352604) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid
PubChem CID105352604
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name2-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid
SMILESC=C(C)CN(CC)C(=O)CSC(CC)C(=O)O
InChIInChI=1S/C12H21NO3S/c1-5-10(12(15)16)17-8-11(14)13(6-2)7-9(3)4/h10H,3,5-8H2,1-2,4H3,(H,15,16)
InChIKeyVVMRJXHNTQRNEE-UHFFFAOYSA-N
XLogP2.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 105353353
N-ethyl-N-(2-methylprop-2-enyl)-2-phenylsulfanylacetamide
CID 78762330
2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methylamino]acetic acid
CID 43442339
3-[ethyl-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]amino]propanoic acid
CID 61009237
N-ethyl-N-(2-methylprop-2-enyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 47095346
N-ethyl-2-methyl-N-(2-methylprop-2-enyl)propanamide
CID 60660134
N-ethyl-2-[2-hydroxyethyl(pentan-3-yl)amino]-N-(2-methylprop-2-enyl)acetamide
CID 62015880
6-amino-N-ethyl-N-(2-methylprop-2-enyl)hexanamide
CID 24701503
5-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63941810
2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 105352987
2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbutanoic acid
CID 105352825
(2R)-2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 113353148

Frequently Asked Questions

What is the IUPAC name of 2-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 2-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid (CID 105352604) is 2-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid is C=C(C)CN(CC)C(=O)CSC(CC)C(=O)O.
What is the InChIKey of 2-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is VVMRJXHNTQRNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-5-10(12(15)16)17-8-11(14)13(6-2)7-9(3)4/h10H,3,5-8H2,1-2,4H3,(H,15,16).
What are the key properties of 2-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid?
2-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 259.37 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 105352604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).