(2S)-4-methoxy-2-(3-methylsulfanylpropanoylamino)-4-oxobutanoic acid

C9H15NO5S — CID 63307197

IUPAC(2S)-4-methoxy-2-(3-methylsulfanylpropanoylamino)-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)CCSC)C(=O)O
InChIInChI=1S/C9H15NO5S/c1-15-8(12)5-6(9(13)14)10-7(11)3-4-16-2/h6H,3-5H2,1-2H3,(H,10,11)(H,13,14)/t6-/m0/s1
InChIKeyRRCFTFASMLTWPP-LURJTMIESA-N
MW249.29 g/mol
LogP-0.13
Rot. Bonds7

About (2S)-4-methoxy-2-(3-methylsulfanylpropanoylamino)-4-oxobutanoic acid

(2S)-4-methoxy-2-(3-methylsulfanylpropanoylamino)-4-oxobutanoic acid (PubChem CID 63307197) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is (2S)-4-methoxy-2-(3-methylsulfanylpropanoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-2-(3-methylsulfanylpropanoylamino)-4-oxobutanoic acid
PubChem CID63307197
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name(2S)-4-methoxy-2-(3-methylsulfanylpropanoylamino)-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)CCSC)C(=O)O
InChIInChI=1S/C9H15NO5S/c1-15-8(12)5-6(9(13)14)10-7(11)3-4-16-2/h6H,3-5H2,1-2H3,(H,10,11)(H,13,14)/t6-/m0/s1
InChIKeyRRCFTFASMLTWPP-LURJTMIESA-N
XLogP-0.13
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-2-(3-methylsulfanylpropanoylamino)propanoic acid
CID 81080047
2-(3-methylsulfanylpropanoylamino)pentanoic acid
CID 43631087
4-methyl-2-(3-methylsulfanylpropanoylamino)pentanoic acid
CID 43183366
(2S)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 104908451
(2S)-2-[(2-cyclopropylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63306811
(2S)-4-methoxy-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-4-oxobutanoic acid
CID 63307466
(2S)-2-[(2-tert-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63307462
(2S)-2-[(2-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 55205180
2-(3-methylsulfanylpropanoylamino)propanoic acid
CID 43183402
(2R)-2-(3-methylsulfanylpropanoylamino)propanoic acid
CID 28777824
(2S)-2-(6-acetamidohexanoylamino)-4-methoxy-4-oxobutanoic acid
CID 63307113
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-2-(3-methylsulfanylpropanoylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-methoxy-2-(3-methylsulfanylpropanoylamino)-4-oxobutanoic acid (CID 63307197) is (2S)-4-methoxy-2-(3-methylsulfanylpropanoylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-methoxy-2-(3-methylsulfanylpropanoylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-methoxy-2-(3-methylsulfanylpropanoylamino)-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)CCSC)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-2-(3-methylsulfanylpropanoylamino)-4-oxobutanoic acid?
The InChIKey is RRCFTFASMLTWPP-LURJTMIESA-N. The full InChI is InChI=1S/C9H15NO5S/c1-15-8(12)5-6(9(13)14)10-7(11)3-4-16-2/h6H,3-5H2,1-2H3,(H,10,11)(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-4-methoxy-2-(3-methylsulfanylpropanoylamino)-4-oxobutanoic acid?
(2S)-4-methoxy-2-(3-methylsulfanylpropanoylamino)-4-oxobutanoic acid has a molecular weight of 249.29 g/mol, XLogP of -0.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-2-(3-methylsulfanylpropanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 63307197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).