2-[butylsulfonyl(prop-2-ynyl)amino]acetic acid

C9H15NO4S — CID 79274979

IUPAC2-[butylsulfonyl(prop-2-ynyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)S(=O)(=O)CCCC
InChIInChI=1S/C9H15NO4S/c1-3-5-7-15(13,14)10(6-4-2)8-9(11)12/h2H,3,5-8H2,1H3,(H,11,12)
InChIKeyZYOOTJXCDOMULP-UHFFFAOYSA-N
MW233.29 g/mol
LogP0.14
Rot. Bonds7

About 2-[butylsulfonyl(prop-2-ynyl)amino]acetic acid

2-[butylsulfonyl(prop-2-ynyl)amino]acetic acid (PubChem CID 79274979) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-[butylsulfonyl(prop-2-ynyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butylsulfonyl(prop-2-ynyl)amino]acetic acid
PubChem CID79274979
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name2-[butylsulfonyl(prop-2-ynyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)S(=O)(=O)CCCC
InChIInChI=1S/C9H15NO4S/c1-3-5-7-15(13,14)10(6-4-2)8-9(11)12/h2H,3,5-8H2,1H3,(H,11,12)
InChIKeyZYOOTJXCDOMULP-UHFFFAOYSA-N
XLogP0.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-2-oxoethyl)-butylsulfonylamino]acetic acid
CID 107435665
2-[2-propan-2-yloxyethylsulfonyl(prop-2-ynyl)amino]acetic acid
CID 79594370
2-[carboxymethyl(ethylsulfonyl)amino]acetic acid
CID 23524492
2-[ethyl(propylsulfonyl)amino]acetic acid
CID 61011722
2-[benzylsulfonyl(prop-2-ynyl)amino]acetic acid
CID 79274773
4-[butylsulfonyl(2-carboxyethyl)amino]butanoic acid
CID 82326450
2-[octyl(prop-2-ynyl)amino]acetic acid
CID 79283704
2-[(4-methylsulfonylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79272293
2-[carboxymethyl(2-methylsulfonylethylsulfonyl)amino]acetic acid
CID 63645411
2-[cyclohexylsulfonyl(prop-2-ynyl)amino]acetic acid
CID 79275142
2-[octyl(sulfo)amino]acetic acid
CID 88730489
2-[propanoyl(prop-2-ynyl)amino]acetic acid
CID 79280271

Frequently Asked Questions

What is the IUPAC name of 2-[butylsulfonyl(prop-2-ynyl)amino]acetic acid?
The IUPAC name of 2-[butylsulfonyl(prop-2-ynyl)amino]acetic acid (CID 79274979) is 2-[butylsulfonyl(prop-2-ynyl)amino]acetic acid.
What is the SMILES notation for 2-[butylsulfonyl(prop-2-ynyl)amino]acetic acid?
The canonical SMILES for 2-[butylsulfonyl(prop-2-ynyl)amino]acetic acid is C#CCN(CC(=O)O)S(=O)(=O)CCCC.
What is the InChIKey of 2-[butylsulfonyl(prop-2-ynyl)amino]acetic acid?
The InChIKey is ZYOOTJXCDOMULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-3-5-7-15(13,14)10(6-4-2)8-9(11)12/h2H,3,5-8H2,1H3,(H,11,12).
What are the key properties of 2-[butylsulfonyl(prop-2-ynyl)amino]acetic acid?
2-[butylsulfonyl(prop-2-ynyl)amino]acetic acid has a molecular weight of 233.29 g/mol, XLogP of 0.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butylsulfonyl(prop-2-ynyl)amino]acetic acid is sourced from PubChem (CID 79274979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).