(2S)-4-methoxy-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-4-oxobutanoic acid

C10H17NO6S — CID 63307466

IUPAC(2S)-4-methoxy-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-4-oxobutanoic acid
SMILESCOCCSCC(=O)N[C@@H](CC(=O)OC)C(=O)O
InChIInChI=1S/C10H17NO6S/c1-16-3-4-18-6-8(12)11-7(10(14)15)5-9(13)17-2/h7H,3-6H2,1-2H3,(H,11,12)(H,14,15)/t7-/m0/s1
InChIKeyVGYILJMTDXMZSE-ZETCQYMHSA-N
MW279.31 g/mol
LogP-0.50
Rot. Bonds9

About (2S)-4-methoxy-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-4-oxobutanoic acid

(2S)-4-methoxy-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-4-oxobutanoic acid (PubChem CID 63307466) has the molecular formula C10H17NO6S and a molecular weight of 279.31 g/mol. Its IUPAC name is (2S)-4-methoxy-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-4-oxobutanoic acid
PubChem CID63307466
Molecular FormulaC10H17NO6S
Molecular Weight279.31 g/mol
Exact Mass279.08
IUPAC Name(2S)-4-methoxy-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-4-oxobutanoic acid
SMILESCOCCSCC(=O)N[C@@H](CC(=O)OC)C(=O)O
InChIInChI=1S/C10H17NO6S/c1-16-3-4-18-6-8(12)11-7(10(14)15)5-9(13)17-2/h7H,3-6H2,1-2H3,(H,11,12)(H,14,15)/t7-/m0/s1
InChIKeyVGYILJMTDXMZSE-ZETCQYMHSA-N
XLogP-0.50
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-4-methoxy-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2-[(2-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 55205180
(2S)-2-[(2-tert-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63307462
(2S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 61137493
(2S)-4-methoxy-2-(3-methylsulfanylpropanoylamino)-4-oxobutanoic acid
CID 63307197
N-(4-hydroxybutan-2-yl)-2-(2-methoxyethylsulfanyl)acetamide
CID 115283379
(2S)-2-[[ethyl(2-methoxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63305117
N-(1-hydroxybutan-2-yl)-2-(2-methoxyethylsulfanyl)acetamide
CID 43427721
(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307159
4-methyl-2-[[2-(3-methylbutylsulfanyl)acetyl]amino]pentanoic acid
CID 119188306
(2S)-2-[(2-cyclopropylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63306811
2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid
CID 115731057
4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid
CID 76989109

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-methoxy-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-4-oxobutanoic acid (CID 63307466) is (2S)-4-methoxy-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-methoxy-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-methoxy-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-4-oxobutanoic acid is COCCSCC(=O)N[C@@H](CC(=O)OC)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-4-oxobutanoic acid?
The InChIKey is VGYILJMTDXMZSE-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17NO6S/c1-16-3-4-18-6-8(12)11-7(10(14)15)5-9(13)17-2/h7H,3-6H2,1-2H3,(H,11,12)(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-4-methoxy-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-4-oxobutanoic acid?
(2S)-4-methoxy-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-4-oxobutanoic acid has a molecular weight of 279.31 g/mol, XLogP of -0.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 63307466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).