2-[[2-(2-methoxyethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid

C10H19NO4S — CID 60831871

IUPAC2-[[2-(2-methoxyethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid
SMILESCOCCSCC(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C10H19NO4S/c1-8(2)11(6-10(13)14)9(12)7-16-5-4-15-3/h8H,4-7H2,1-3H3,(H,13,14)
InChIKeyBFIIQMKEOPQRGB-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.69
Rot. Bonds8

About 2-[[2-(2-methoxyethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid

2-[[2-(2-methoxyethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid (PubChem CID 60831871) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-[[2-(2-methoxyethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-methoxyethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid
PubChem CID60831871
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-[[2-(2-methoxyethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid
SMILESCOCCSCC(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C10H19NO4S/c1-8(2)11(6-10(13)14)9(12)7-16-5-4-15-3/h8H,4-7H2,1-3H3,(H,13,14)
InChIKeyBFIIQMKEOPQRGB-UHFFFAOYSA-N
XLogP0.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methoxyethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[2-(2-methoxyethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid (CID 60831871) is 2-[[2-(2-methoxyethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[2-(2-methoxyethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[2-(2-methoxyethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid is COCCSCC(=O)N(CC(=O)O)C(C)C.
What is the InChIKey of 2-[[2-(2-methoxyethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid?
The InChIKey is BFIIQMKEOPQRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-8(2)11(6-10(13)14)9(12)7-16-5-4-15-3/h8H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 2-[[2-(2-methoxyethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid?
2-[[2-(2-methoxyethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid has a molecular weight of 249.33 g/mol, XLogP of 0.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methoxyethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60831871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).