2-[3-methylsulfonylpropanoyl(propyl)amino]acetic acid

C9H17NO5S — CID 61012891

IUPAC2-[3-methylsulfonylpropanoyl(propyl)amino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H17NO5S/c1-3-5-10(7-9(12)13)8(11)4-6-16(2,14)15/h3-7H2,1-2H3,(H,12,13)
InChIKeyMFXFQHVMUAIZMP-UHFFFAOYSA-N
MW251.30 g/mol
LogP-0.26
Rot. Bonds7

About 2-[3-methylsulfonylpropanoyl(propyl)amino]acetic acid

2-[3-methylsulfonylpropanoyl(propyl)amino]acetic acid (PubChem CID 61012891) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-[3-methylsulfonylpropanoyl(propyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-methylsulfonylpropanoyl(propyl)amino]acetic acid
PubChem CID61012891
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name2-[3-methylsulfonylpropanoyl(propyl)amino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H17NO5S/c1-3-5-10(7-9(12)13)8(11)4-6-16(2,14)15/h3-7H2,1-2H3,(H,12,13)
InChIKeyMFXFQHVMUAIZMP-UHFFFAOYSA-N
XLogP-0.26
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methylsulfonylpropanoyl(propyl)amino]acetic acid?
The IUPAC name of 2-[3-methylsulfonylpropanoyl(propyl)amino]acetic acid (CID 61012891) is 2-[3-methylsulfonylpropanoyl(propyl)amino]acetic acid.
What is the SMILES notation for 2-[3-methylsulfonylpropanoyl(propyl)amino]acetic acid?
The canonical SMILES for 2-[3-methylsulfonylpropanoyl(propyl)amino]acetic acid is CCCN(CC(=O)O)C(=O)CCS(C)(=O)=O.
What is the InChIKey of 2-[3-methylsulfonylpropanoyl(propyl)amino]acetic acid?
The InChIKey is MFXFQHVMUAIZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-3-5-10(7-9(12)13)8(11)4-6-16(2,14)15/h3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-[3-methylsulfonylpropanoyl(propyl)amino]acetic acid?
2-[3-methylsulfonylpropanoyl(propyl)amino]acetic acid has a molecular weight of 251.30 g/mol, XLogP of -0.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methylsulfonylpropanoyl(propyl)amino]acetic acid is sourced from PubChem (CID 61012891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).