2-[(2-methoxy-2-oxoethyl)sulfonyl-prop-2-enylamino]acetic acid

C8H13NO6S — CID 79263597

IUPAC2-[(2-methoxy-2-oxoethyl)sulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)CC(=O)OC
InChIInChI=1S/C8H13NO6S/c1-3-4-9(5-7(10)11)16(13,14)6-8(12)15-2/h3H,1,4-6H2,2H3,(H,10,11)
InChIKeyPHZYNSYSLVQHIE-UHFFFAOYSA-N
MW251.26 g/mol
LogP-0.94
Rot. Bonds7

About 2-[(2-methoxy-2-oxoethyl)sulfonyl-prop-2-enylamino]acetic acid

2-[(2-methoxy-2-oxoethyl)sulfonyl-prop-2-enylamino]acetic acid (PubChem CID 79263597) has the molecular formula C8H13NO6S and a molecular weight of 251.26 g/mol. Its IUPAC name is 2-[(2-methoxy-2-oxoethyl)sulfonyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-methoxy-2-oxoethyl)sulfonyl-prop-2-enylamino]acetic acid
PubChem CID79263597
Molecular FormulaC8H13NO6S
Molecular Weight251.26 g/mol
Exact Mass251.05
IUPAC Name2-[(2-methoxy-2-oxoethyl)sulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)CC(=O)OC
InChIInChI=1S/C8H13NO6S/c1-3-4-9(5-7(10)11)16(13,14)6-8(12)15-2/h3H,1,4-6H2,2H3,(H,10,11)
InChIKeyPHZYNSYSLVQHIE-UHFFFAOYSA-N
XLogP-0.94
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
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-[(2-methoxy-2-oxoethyl)sulfonyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(2-methoxy-2-oxoethyl)sulfonyl-prop-2-enylamino]acetic acid (CID 79263597) is 2-[(2-methoxy-2-oxoethyl)sulfonyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(2-methoxy-2-oxoethyl)sulfonyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(2-methoxy-2-oxoethyl)sulfonyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)S(=O)(=O)CC(=O)OC.
What is the InChIKey of 2-[(2-methoxy-2-oxoethyl)sulfonyl-prop-2-enylamino]acetic acid?
The InChIKey is PHZYNSYSLVQHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO6S/c1-3-4-9(5-7(10)11)16(13,14)6-8(12)15-2/h3H,1,4-6H2,2H3,(H,10,11).
What are the key properties of 2-[(2-methoxy-2-oxoethyl)sulfonyl-prop-2-enylamino]acetic acid?
2-[(2-methoxy-2-oxoethyl)sulfonyl-prop-2-enylamino]acetic acid has a molecular weight of 251.26 g/mol, XLogP of -0.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-2-oxoethyl)sulfonyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79263597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).