3-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid

C11H21NO3S — CID 64914907

IUPAC3-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid
SMILESCCC(C)NC(=O)C(C)SCC(C)C(=O)O
InChIInChI=1S/C11H21NO3S/c1-5-8(3)12-10(13)9(4)16-6-7(2)11(14)15/h7-9H,5-6H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyZEFKPAUECDTZQX-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.74
Rot. Bonds7

About 3-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid

3-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid (PubChem CID 64914907) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 3-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid
PubChem CID64914907
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name3-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid
SMILESCCC(C)NC(=O)C(C)SCC(C)C(=O)O
InChIInChI=1S/C11H21NO3S/c1-5-8(3)12-10(13)9(4)16-6-7(2)11(14)15/h7-9H,5-6H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyZEFKPAUECDTZQX-UHFFFAOYSA-N
XLogP1.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid (CID 64914907) is 3-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid is CCC(C)NC(=O)C(C)SCC(C)C(=O)O.
What is the InChIKey of 3-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid?
The InChIKey is ZEFKPAUECDTZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-5-8(3)12-10(13)9(4)16-6-7(2)11(14)15/h7-9H,5-6H2,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 3-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid?
3-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid has a molecular weight of 247.36 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 64914907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).