methyl (2R)-2-[[(2R)-4-acetyl-1-methylsulfonylpiperazine-2-carbonyl]amino]propanoate

C12H21N3O6S — CID 7663447

IUPACmethyl (2R)-2-[[(2R)-4-acetyl-1-methylsulfonylpiperazine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@H]1CN(C(C)=O)CCN1S(C)(=O)=O
InChIInChI=1S/C12H21N3O6S/c1-8(12(18)21-3)13-11(17)10-7-14(9(2)16)5-6-15(10)22(4,19)20/h8,10H,5-7H2,1-4H3,(H,13,17)/t8-,10-/m1/s1
InChIKeyIVHUGQHWXYQBGD-PSASIEDQSA-N
MW335.38 g/mol
LogP-1.84
Rot. Bonds4

About methyl (2R)-2-[[(2R)-4-acetyl-1-methylsulfonylpiperazine-2-carbonyl]amino]propanoate

methyl (2R)-2-[[(2R)-4-acetyl-1-methylsulfonylpiperazine-2-carbonyl]amino]propanoate (PubChem CID 7663447) has the molecular formula C12H21N3O6S and a molecular weight of 335.38 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-4-acetyl-1-methylsulfonylpiperazine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2R)-4-acetyl-1-methylsulfonylpiperazine-2-carbonyl]amino]propanoate
PubChem CID7663447
Molecular FormulaC12H21N3O6S
Molecular Weight335.38 g/mol
Exact Mass335.12
IUPAC Namemethyl (2R)-2-[[(2R)-4-acetyl-1-methylsulfonylpiperazine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@H]1CN(C(C)=O)CCN1S(C)(=O)=O
InChIInChI=1S/C12H21N3O6S/c1-8(12(18)21-3)13-11(17)10-7-14(9(2)16)5-6-15(10)22(4,19)20/h8,10H,5-7H2,1-4H3,(H,13,17)/t8-,10-/m1/s1
InChIKeyIVHUGQHWXYQBGD-PSASIEDQSA-N
XLogP-1.84
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 5-1.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R)-4-acetyl-1-methylsulfonylpiperazine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[(2R)-4-acetyl-1-methylsulfonylpiperazine-2-carbonyl]amino]propanoate (CID 7663447) is methyl (2R)-2-[[(2R)-4-acetyl-1-methylsulfonylpiperazine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(2R)-4-acetyl-1-methylsulfonylpiperazine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(2R)-4-acetyl-1-methylsulfonylpiperazine-2-carbonyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)[C@H]1CN(C(C)=O)CCN1S(C)(=O)=O.
What is the InChIKey of methyl (2R)-2-[[(2R)-4-acetyl-1-methylsulfonylpiperazine-2-carbonyl]amino]propanoate?
The InChIKey is IVHUGQHWXYQBGD-PSASIEDQSA-N. The full InChI is InChI=1S/C12H21N3O6S/c1-8(12(18)21-3)13-11(17)10-7-14(9(2)16)5-6-15(10)22(4,19)20/h8,10H,5-7H2,1-4H3,(H,13,17)/t8-,10-/m1/s1.
What are the key properties of methyl (2R)-2-[[(2R)-4-acetyl-1-methylsulfonylpiperazine-2-carbonyl]amino]propanoate?
methyl (2R)-2-[[(2R)-4-acetyl-1-methylsulfonylpiperazine-2-carbonyl]amino]propanoate has a molecular weight of 335.38 g/mol, XLogP of -1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2R)-4-acetyl-1-methylsulfonylpiperazine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 7663447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).