2-[(2-methoxyacetyl)amino]-3-methyl-3-sulfanylbutanoic acid

C8H15NO4S — CID 16775534

IUPAC2-[(2-methoxyacetyl)amino]-3-methyl-3-sulfanylbutanoic acid
SMILESCOCC(=O)NC(C(=O)O)C(C)(C)S
InChIInChI=1S/C8H15NO4S/c1-8(2,14)6(7(11)12)9-5(10)4-13-3/h6,14H,4H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyXLFAZOWTDHNSTF-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.09
Rot. Bonds5

About 2-[(2-methoxyacetyl)amino]-3-methyl-3-sulfanylbutanoic acid

2-[(2-methoxyacetyl)amino]-3-methyl-3-sulfanylbutanoic acid (PubChem CID 16775534) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-[(2-methoxyacetyl)amino]-3-methyl-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2-methoxyacetyl)amino]-3-methyl-3-sulfanylbutanoic acid
PubChem CID16775534
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name2-[(2-methoxyacetyl)amino]-3-methyl-3-sulfanylbutanoic acid
SMILESCOCC(=O)NC(C(=O)O)C(C)(C)S
InChIInChI=1S/C8H15NO4S/c1-8(2,14)6(7(11)12)9-5(10)4-13-3/h6,14H,4H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyXLFAZOWTDHNSTF-UHFFFAOYSA-N
XLogP-0.09
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(2-methoxyacetyl)amino]-3-methyl-3-sulfanylbutanoic acid?
The IUPAC name of 2-[(2-methoxyacetyl)amino]-3-methyl-3-sulfanylbutanoic acid (CID 16775534) is 2-[(2-methoxyacetyl)amino]-3-methyl-3-sulfanylbutanoic acid.
What is the SMILES notation for 2-[(2-methoxyacetyl)amino]-3-methyl-3-sulfanylbutanoic acid?
The canonical SMILES for 2-[(2-methoxyacetyl)amino]-3-methyl-3-sulfanylbutanoic acid is COCC(=O)NC(C(=O)O)C(C)(C)S.
What is the InChIKey of 2-[(2-methoxyacetyl)amino]-3-methyl-3-sulfanylbutanoic acid?
The InChIKey is XLFAZOWTDHNSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-8(2,14)6(7(11)12)9-5(10)4-13-3/h6,14H,4H2,1-3H3,(H,9,10)(H,11,12).
What are the key properties of 2-[(2-methoxyacetyl)amino]-3-methyl-3-sulfanylbutanoic acid?
2-[(2-methoxyacetyl)amino]-3-methyl-3-sulfanylbutanoic acid has a molecular weight of 221.28 g/mol, XLogP of -0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyacetyl)amino]-3-methyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 16775534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).