(2R)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpropanoic acid

C13H24N2O6S — CID 42035761

IUPAC(2R)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpropanoic acid
SMILESC[C@@H](CS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C13H24N2O6S/c1-10(11(16)17)9-22(19,20)15-7-5-14(6-8-15)12(18)21-13(2,3)4/h10H,5-9H2,1-4H3,(H,16,17)/t10-/m0/s1
InChIKeyYSAAZDYGXPEJQV-JTQLQIEISA-N
MW336.41 g/mol
LogP0.59
Rot. Bonds4

About (2R)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpropanoic acid

(2R)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpropanoic acid (PubChem CID 42035761) has the molecular formula C13H24N2O6S and a molecular weight of 336.41 g/mol. Its IUPAC name is (2R)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpropanoic acid
PubChem CID42035761
Molecular FormulaC13H24N2O6S
Molecular Weight336.41 g/mol
Exact Mass336.14
IUPAC Name(2R)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpropanoic acid
SMILESC[C@@H](CS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C13H24N2O6S/c1-10(11(16)17)9-22(19,20)15-7-5-14(6-8-15)12(18)21-13(2,3)4/h10H,5-9H2,1-4H3,(H,16,17)/t10-/m0/s1
InChIKeyYSAAZDYGXPEJQV-JTQLQIEISA-N
XLogP0.59
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpropanoic acid?
The IUPAC name of (2R)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpropanoic acid (CID 42035761) is (2R)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpropanoic acid.
What is the SMILES notation for (2R)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpropanoic acid?
The canonical SMILES for (2R)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpropanoic acid is C[C@@H](CS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O.
What is the InChIKey of (2R)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpropanoic acid?
The InChIKey is YSAAZDYGXPEJQV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H24N2O6S/c1-10(11(16)17)9-22(19,20)15-7-5-14(6-8-15)12(18)21-13(2,3)4/h10H,5-9H2,1-4H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2R)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpropanoic acid?
(2R)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpropanoic acid has a molecular weight of 336.41 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpropanoic acid is sourced from PubChem (CID 42035761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).