2-[methyl(3-sulfanylpropanoyl)amino]acetic acid

C6H11NO3S — CID 13036947

IUPAC2-[methyl(3-sulfanylpropanoyl)amino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCS
InChIInChI=1S/C6H11NO3S/c1-7(4-6(9)10)5(8)2-3-11/h11H,2-4H2,1H3,(H,9,10)
InChIKeyCBWPVSIFVARHJV-UHFFFAOYSA-N
MW177.22 g/mol
LogP-0.15
Rot. Bonds4

About 2-[methyl(3-sulfanylpropanoyl)amino]acetic acid

2-[methyl(3-sulfanylpropanoyl)amino]acetic acid (PubChem CID 13036947) has the molecular formula C6H11NO3S and a molecular weight of 177.22 g/mol. Its IUPAC name is 2-[methyl(3-sulfanylpropanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[methyl(3-sulfanylpropanoyl)amino]acetic acid
PubChem CID13036947
Molecular FormulaC6H11NO3S
Molecular Weight177.22 g/mol
Exact Mass177.05
IUPAC Name2-[methyl(3-sulfanylpropanoyl)amino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCS
InChIInChI=1S/C6H11NO3S/c1-7(4-6(9)10)5(8)2-3-11/h11H,2-4H2,1H3,(H,9,10)
InChIKeyCBWPVSIFVARHJV-UHFFFAOYSA-N
XLogP-0.15
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(3-sulfanylpropanoyl)amino]acetic acid?
The IUPAC name of 2-[methyl(3-sulfanylpropanoyl)amino]acetic acid (CID 13036947) is 2-[methyl(3-sulfanylpropanoyl)amino]acetic acid.
What is the SMILES notation for 2-[methyl(3-sulfanylpropanoyl)amino]acetic acid?
The canonical SMILES for 2-[methyl(3-sulfanylpropanoyl)amino]acetic acid is CN(CC(=O)O)C(=O)CCS.
What is the InChIKey of 2-[methyl(3-sulfanylpropanoyl)amino]acetic acid?
The InChIKey is CBWPVSIFVARHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3S/c1-7(4-6(9)10)5(8)2-3-11/h11H,2-4H2,1H3,(H,9,10).
What are the key properties of 2-[methyl(3-sulfanylpropanoyl)amino]acetic acid?
2-[methyl(3-sulfanylpropanoyl)amino]acetic acid has a molecular weight of 177.22 g/mol, XLogP of -0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(3-sulfanylpropanoyl)amino]acetic acid is sourced from PubChem (CID 13036947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).