2-[3-methylsulfonylpropylcarbamoyl(prop-2-ynyl)amino]acetic acid

C10H16N2O5S — CID 79283531

IUPAC2-[3-methylsulfonylpropylcarbamoyl(prop-2-ynyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCCCS(C)(=O)=O
InChIInChI=1S/C10H16N2O5S/c1-3-6-12(8-9(13)14)10(15)11-5-4-7-18(2,16)17/h1H,4-8H2,2H3,(H,11,15)(H,13,14)
InChIKeyISHOFYMLJBWHDZ-UHFFFAOYSA-N
MW276.31 g/mol
LogP-0.85
Rot. Bonds7

About 2-[3-methylsulfonylpropylcarbamoyl(prop-2-ynyl)amino]acetic acid

2-[3-methylsulfonylpropylcarbamoyl(prop-2-ynyl)amino]acetic acid (PubChem CID 79283531) has the molecular formula C10H16N2O5S and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-[3-methylsulfonylpropylcarbamoyl(prop-2-ynyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-methylsulfonylpropylcarbamoyl(prop-2-ynyl)amino]acetic acid
PubChem CID79283531
Molecular FormulaC10H16N2O5S
Molecular Weight276.31 g/mol
Exact Mass276.08
IUPAC Name2-[3-methylsulfonylpropylcarbamoyl(prop-2-ynyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCCCS(C)(=O)=O
InChIInChI=1S/C10H16N2O5S/c1-3-6-12(8-9(13)14)10(15)11-5-4-7-18(2,16)17/h1H,4-8H2,2H3,(H,11,15)(H,13,14)
InChIKeyISHOFYMLJBWHDZ-UHFFFAOYSA-N
XLogP-0.85
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methylsulfonylpropylcarbamoyl(prop-2-ynyl)amino]acetic acid?
The IUPAC name of 2-[3-methylsulfonylpropylcarbamoyl(prop-2-ynyl)amino]acetic acid (CID 79283531) is 2-[3-methylsulfonylpropylcarbamoyl(prop-2-ynyl)amino]acetic acid.
What is the SMILES notation for 2-[3-methylsulfonylpropylcarbamoyl(prop-2-ynyl)amino]acetic acid?
The canonical SMILES for 2-[3-methylsulfonylpropylcarbamoyl(prop-2-ynyl)amino]acetic acid is C#CCN(CC(=O)O)C(=O)NCCCS(C)(=O)=O.
What is the InChIKey of 2-[3-methylsulfonylpropylcarbamoyl(prop-2-ynyl)amino]acetic acid?
The InChIKey is ISHOFYMLJBWHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O5S/c1-3-6-12(8-9(13)14)10(15)11-5-4-7-18(2,16)17/h1H,4-8H2,2H3,(H,11,15)(H,13,14).
What are the key properties of 2-[3-methylsulfonylpropylcarbamoyl(prop-2-ynyl)amino]acetic acid?
2-[3-methylsulfonylpropylcarbamoyl(prop-2-ynyl)amino]acetic acid has a molecular weight of 276.31 g/mol, XLogP of -0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methylsulfonylpropylcarbamoyl(prop-2-ynyl)amino]acetic acid is sourced from PubChem (CID 79283531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).