2-[2-propan-2-yloxyethylsulfonyl(prop-2-ynyl)amino]acetic acid

C10H17NO5S — CID 79594370

IUPAC2-[2-propan-2-yloxyethylsulfonyl(prop-2-ynyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)S(=O)(=O)CCOC(C)C
InChIInChI=1S/C10H17NO5S/c1-4-5-11(8-10(12)13)17(14,15)7-6-16-9(2)3/h1,9H,5-8H2,2-3H3,(H,12,13)
InChIKeyZYSDCJALWJBLLF-UHFFFAOYSA-N
MW263.31 g/mol
LogP-0.24
Rot. Bonds8

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

2-[2-propan-2-yloxyethylsulfonyl(prop-2-ynyl)amino]acetic acid (PubChem CID 79594370) has the molecular formula C10H17NO5S and a molecular weight of 263.31 g/mol. Its IUPAC name is 2-[2-propan-2-yloxyethylsulfonyl(prop-2-ynyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-propan-2-yloxyethylsulfonyl(prop-2-ynyl)amino]acetic acid
PubChem CID79594370
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Name2-[2-propan-2-yloxyethylsulfonyl(prop-2-ynyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)S(=O)(=O)CCOC(C)C
InChIInChI=1S/C10H17NO5S/c1-4-5-11(8-10(12)13)17(14,15)7-6-16-9(2)3/h1,9H,5-8H2,2-3H3,(H,12,13)
InChIKeyZYSDCJALWJBLLF-UHFFFAOYSA-N
XLogP-0.24
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-propan-2-yloxyethylsulfonyl(prop-2-ynyl)amino]acetic acid?
The IUPAC name of 2-[2-propan-2-yloxyethylsulfonyl(prop-2-ynyl)amino]acetic acid (CID 79594370) is 2-[2-propan-2-yloxyethylsulfonyl(prop-2-ynyl)amino]acetic acid.
What is the SMILES notation for 2-[2-propan-2-yloxyethylsulfonyl(prop-2-ynyl)amino]acetic acid?
The canonical SMILES for 2-[2-propan-2-yloxyethylsulfonyl(prop-2-ynyl)amino]acetic acid is C#CCN(CC(=O)O)S(=O)(=O)CCOC(C)C.
What is the InChIKey of 2-[2-propan-2-yloxyethylsulfonyl(prop-2-ynyl)amino]acetic acid?
The InChIKey is ZYSDCJALWJBLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5S/c1-4-5-11(8-10(12)13)17(14,15)7-6-16-9(2)3/h1,9H,5-8H2,2-3H3,(H,12,13).
What are the key properties of 2-[2-propan-2-yloxyethylsulfonyl(prop-2-ynyl)amino]acetic acid?
2-[2-propan-2-yloxyethylsulfonyl(prop-2-ynyl)amino]acetic acid has a molecular weight of 263.31 g/mol, XLogP of -0.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-propan-2-yloxyethylsulfonyl(prop-2-ynyl)amino]acetic acid is sourced from PubChem (CID 79594370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).