methyl (2R)-2-[[(2S)-1-methylsulfonylpiperazin-4-ium-2-carbonyl]amino]propanoate

C10H20N3O5S+ — CID 7663289

IUPACmethyl (2R)-2-[[(2S)-1-methylsulfonylpiperazin-4-ium-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@@H]1C[NH2+]CCN1S(C)(=O)=O
InChIInChI=1S/C10H19N3O5S/c1-7(10(15)18-2)12-9(14)8-6-11-4-5-13(8)19(3,16)17/h7-8,11H,4-6H2,1-3H3,(H,12,14)/p+1/t7-,8+/m1/s1
InChIKeyOUKBINLMJFXSFM-SFYZADRCSA-O
MW294.35 g/mol
LogP-3.13
Rot. Bonds4

About methyl (2R)-2-[[(2S)-1-methylsulfonylpiperazin-4-ium-2-carbonyl]amino]propanoate

methyl (2R)-2-[[(2S)-1-methylsulfonylpiperazin-4-ium-2-carbonyl]amino]propanoate (PubChem CID 7663289) has the molecular formula C10H20N3O5S+ and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-1-methylsulfonylpiperazin-4-ium-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-1-methylsulfonylpiperazin-4-ium-2-carbonyl]amino]propanoate
PubChem CID7663289
Molecular FormulaC10H20N3O5S+
Molecular Weight294.35 g/mol
Exact Mass294.11
IUPAC Namemethyl (2R)-2-[[(2S)-1-methylsulfonylpiperazin-4-ium-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@@H]1C[NH2+]CCN1S(C)(=O)=O
InChIInChI=1S/C10H19N3O5S/c1-7(10(15)18-2)12-9(14)8-6-11-4-5-13(8)19(3,16)17/h7-8,11H,4-6H2,1-3H3,(H,12,14)/p+1/t7-,8+/m1/s1
InChIKeyOUKBINLMJFXSFM-SFYZADRCSA-O
XLogP-3.13
TPSA109.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 5-3.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-1-methylsulfonylpiperazin-4-ium-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[(2S)-1-methylsulfonylpiperazin-4-ium-2-carbonyl]amino]propanoate (CID 7663289) is methyl (2R)-2-[[(2S)-1-methylsulfonylpiperazin-4-ium-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-1-methylsulfonylpiperazin-4-ium-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(2S)-1-methylsulfonylpiperazin-4-ium-2-carbonyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)[C@@H]1C[NH2+]CCN1S(C)(=O)=O.
What is the InChIKey of methyl (2R)-2-[[(2S)-1-methylsulfonylpiperazin-4-ium-2-carbonyl]amino]propanoate?
The InChIKey is OUKBINLMJFXSFM-SFYZADRCSA-O. The full InChI is InChI=1S/C10H19N3O5S/c1-7(10(15)18-2)12-9(14)8-6-11-4-5-13(8)19(3,16)17/h7-8,11H,4-6H2,1-3H3,(H,12,14)/p+1/t7-,8+/m1/s1.
What are the key properties of methyl (2R)-2-[[(2S)-1-methylsulfonylpiperazin-4-ium-2-carbonyl]amino]propanoate?
methyl (2R)-2-[[(2S)-1-methylsulfonylpiperazin-4-ium-2-carbonyl]amino]propanoate has a molecular weight of 294.35 g/mol, XLogP of -3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S)-1-methylsulfonylpiperazin-4-ium-2-carbonyl]amino]propanoate is sourced from PubChem (CID 7663289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).