2-methyl-3-methylsulfonyl-2-(prop-2-enoxycarbonylamino)propanoic acid

C9H15NO6S — CID 167725948

IUPAC2-methyl-3-methylsulfonyl-2-(prop-2-enoxycarbonylamino)propanoic acid
SMILESC=CCOC(=O)NC(C)(CS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H15NO6S/c1-4-5-16-8(13)10-9(2,7(11)12)6-17(3,14)15/h4H,1,5-6H2,2-3H3,(H,10,13)(H,11,12)
InChIKeyOOQQBTKDWNZECR-UHFFFAOYSA-N
MW265.29 g/mol
LogP-0.21
Rot. Bonds6

About 2-methyl-3-methylsulfonyl-2-(prop-2-enoxycarbonylamino)propanoic acid

2-methyl-3-methylsulfonyl-2-(prop-2-enoxycarbonylamino)propanoic acid (PubChem CID 167725948) has the molecular formula C9H15NO6S and a molecular weight of 265.29 g/mol. Its IUPAC name is 2-methyl-3-methylsulfonyl-2-(prop-2-enoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-methylsulfonyl-2-(prop-2-enoxycarbonylamino)propanoic acid
PubChem CID167725948
Molecular FormulaC9H15NO6S
Molecular Weight265.29 g/mol
Exact Mass265.06
IUPAC Name2-methyl-3-methylsulfonyl-2-(prop-2-enoxycarbonylamino)propanoic acid
SMILESC=CCOC(=O)NC(C)(CS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H15NO6S/c1-4-5-16-8(13)10-9(2,7(11)12)6-17(3,14)15/h4H,1,5-6H2,2-3H3,(H,10,13)(H,11,12)
InChIKeyOOQQBTKDWNZECR-UHFFFAOYSA-N
XLogP-0.21
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-methylsulfonyl-2-(prop-2-enoxycarbonylamino)propanoic acid?
The IUPAC name of 2-methyl-3-methylsulfonyl-2-(prop-2-enoxycarbonylamino)propanoic acid (CID 167725948) is 2-methyl-3-methylsulfonyl-2-(prop-2-enoxycarbonylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-methylsulfonyl-2-(prop-2-enoxycarbonylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-methylsulfonyl-2-(prop-2-enoxycarbonylamino)propanoic acid is C=CCOC(=O)NC(C)(CS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-methyl-3-methylsulfonyl-2-(prop-2-enoxycarbonylamino)propanoic acid?
The InChIKey is OOQQBTKDWNZECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO6S/c1-4-5-16-8(13)10-9(2,7(11)12)6-17(3,14)15/h4H,1,5-6H2,2-3H3,(H,10,13)(H,11,12).
What are the key properties of 2-methyl-3-methylsulfonyl-2-(prop-2-enoxycarbonylamino)propanoic acid?
2-methyl-3-methylsulfonyl-2-(prop-2-enoxycarbonylamino)propanoic acid has a molecular weight of 265.29 g/mol, XLogP of -0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-methylsulfonyl-2-(prop-2-enoxycarbonylamino)propanoic acid is sourced from PubChem (CID 167725948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).