2-[2-methylpropyl(prop-2-enylsulfonyl)amino]acetic acid

C9H17NO4S — CID 79673279

IUPAC2-[2-methylpropyl(prop-2-enylsulfonyl)amino]acetic acid
SMILESC=CCS(=O)(=O)N(CC(=O)O)CC(C)C
InChIInChI=1S/C9H17NO4S/c1-4-5-15(13,14)10(6-8(2)3)7-9(11)12/h4,8H,1,5-7H2,2-3H3,(H,11,12)
InChIKeyDWPUTBGILMOLQC-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.54
Rot. Bonds7

About 2-[2-methylpropyl(prop-2-enylsulfonyl)amino]acetic acid

2-[2-methylpropyl(prop-2-enylsulfonyl)amino]acetic acid (PubChem CID 79673279) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-[2-methylpropyl(prop-2-enylsulfonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-methylpropyl(prop-2-enylsulfonyl)amino]acetic acid
PubChem CID79673279
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-[2-methylpropyl(prop-2-enylsulfonyl)amino]acetic acid
SMILESC=CCS(=O)(=O)N(CC(=O)O)CC(C)C
InChIInChI=1S/C9H17NO4S/c1-4-5-15(13,14)10(6-8(2)3)7-9(11)12/h4,8H,1,5-7H2,2-3H3,(H,11,12)
InChIKeyDWPUTBGILMOLQC-UHFFFAOYSA-N
XLogP0.54
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methylbutylsulfonyl(2-methylpropyl)amino]acetic acid
CID 63856773
2-[carboxymethyl(3-methylbutylsulfonyl)amino]acetic acid
CID 63858018
2-[tert-butylsulfonyl(2-methylpropyl)amino]acetic acid
CID 63689160
2-[2-methylpropyl(trifluoromethylsulfonyl)amino]acetic acid
CID 63066774
2-[(2-ethoxy-2-oxoethyl)sulfonyl-(2-methylpropyl)amino]acetic acid
CID 63064138
2-[cyclopropylsulfonyl(2-methylpropyl)amino]acetic acid
CID 64552825
2-[(2-amino-2-oxoethyl)-(2-methylpropyl)sulfamoyl]acetic acid
CID 60952335
2-[carboxymethyl(ethylsulfonyl)amino]acetic acid
CID 23524492
2-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79275630
2-[(2-methoxy-2-oxoethyl)sulfonyl-prop-2-enylamino]acetic acid
CID 79263597
2-[2-methylpropyl(methylsulfonyl)amino]-N-prop-2-enylacetamide
CID 113148433
2-[carboxymethyl-[methyl(propan-2-yl)sulfamoyl]amino]acetic acid
CID 55245356

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpropyl(prop-2-enylsulfonyl)amino]acetic acid?
The IUPAC name of 2-[2-methylpropyl(prop-2-enylsulfonyl)amino]acetic acid (CID 79673279) is 2-[2-methylpropyl(prop-2-enylsulfonyl)amino]acetic acid.
What is the SMILES notation for 2-[2-methylpropyl(prop-2-enylsulfonyl)amino]acetic acid?
The canonical SMILES for 2-[2-methylpropyl(prop-2-enylsulfonyl)amino]acetic acid is C=CCS(=O)(=O)N(CC(=O)O)CC(C)C.
What is the InChIKey of 2-[2-methylpropyl(prop-2-enylsulfonyl)amino]acetic acid?
The InChIKey is DWPUTBGILMOLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-4-5-15(13,14)10(6-8(2)3)7-9(11)12/h4,8H,1,5-7H2,2-3H3,(H,11,12).
What are the key properties of 2-[2-methylpropyl(prop-2-enylsulfonyl)amino]acetic acid?
2-[2-methylpropyl(prop-2-enylsulfonyl)amino]acetic acid has a molecular weight of 235.30 g/mol, XLogP of 0.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpropyl(prop-2-enylsulfonyl)amino]acetic acid is sourced from PubChem (CID 79673279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).