4-[1-(butan-2-ylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid

C12H22N2O3S — CID 82906329

IUPAC4-[1-(butan-2-ylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid
SMILESCCC(C)NC(=O)C(C)N1CCSCC1C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-4-8(2)13-11(15)9(3)14-5-6-18-7-10(14)12(16)17/h8-10H,4-7H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyDRARHMAYRIXUBI-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.79
Rot. Bonds5

About 4-[1-(butan-2-ylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid

4-[1-(butan-2-ylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid (PubChem CID 82906329) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-[1-(butan-2-ylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[1-(butan-2-ylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid
PubChem CID82906329
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name4-[1-(butan-2-ylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid
SMILESCCC(C)NC(=O)C(C)N1CCSCC1C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-4-8(2)13-11(15)9(3)14-5-6-18-7-10(14)12(16)17/h8-10H,4-7H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyDRARHMAYRIXUBI-UHFFFAOYSA-N
XLogP0.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(butan-2-ylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[1-(butan-2-ylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid (CID 82906329) is 4-[1-(butan-2-ylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[1-(butan-2-ylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[1-(butan-2-ylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid is CCC(C)NC(=O)C(C)N1CCSCC1C(=O)O.
What is the InChIKey of 4-[1-(butan-2-ylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid?
The InChIKey is DRARHMAYRIXUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-4-8(2)13-11(15)9(3)14-5-6-18-7-10(14)12(16)17/h8-10H,4-7H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 4-[1-(butan-2-ylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid?
4-[1-(butan-2-ylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid has a molecular weight of 274.39 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(butan-2-ylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82906329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).