2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid

C12H23NO3S — CID 105353353

IUPAC2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCCC(SCC(=O)N(C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C12H23NO3S/c1-6-10(12(15)16)17-7-11(14)13(8(2)3)9(4)5/h8-10H,6-7H2,1-5H3,(H,15,16)
InChIKeyYZEOCKWEOCCOPT-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.23
Rot. Bonds7

About 2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid

2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 105353353) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
PubChem CID105353353
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCCC(SCC(=O)N(C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C12H23NO3S/c1-6-10(12(15)16)17-7-11(14)13(8(2)3)9(4)5/h8-10H,6-7H2,1-5H3,(H,15,16)
InChIKeyYZEOCKWEOCCOPT-UHFFFAOYSA-N
XLogP2.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 105352604
2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbutanoic acid
CID 105352825
2-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid
CID 66102840
2-(2-butoxy-2-oxoethyl)sulfanylbutanoic acid
CID 105352762
2-[4-(dimethylamino)-4-oxobutyl]sulfanylbutanoic acid
CID 105352978
2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 105352987
2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 105353336
2-amino-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 54933249
2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylbutanoic acid
CID 105353372
2-(1-hydroxyethylsulfanyl)butanoic acid
CID 19078222
2-undecylsulfanylbutanoic acid
CID 175534549
2-(2-amino-2-methylpropyl)sulfanylbutanoic acid
CID 66228973

Frequently Asked Questions

What is the IUPAC name of 2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid (CID 105353353) is 2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid is CCC(SCC(=O)N(C(C)C)C(C)C)C(=O)O.
What is the InChIKey of 2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is YZEOCKWEOCCOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-6-10(12(15)16)17-7-11(14)13(8(2)3)9(4)5/h8-10H,6-7H2,1-5H3,(H,15,16).
What are the key properties of 2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid?
2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 261.39 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 105353353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).