(2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]-4-methylsulfanylbutanoic acid

C11H19NO5S — CID 61152551

IUPAC(2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCOC(=O)CCC(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C11H19NO5S/c1-3-17-10(14)5-4-9(13)12-8(11(15)16)6-7-18-2/h8H,3-7H2,1-2H3,(H,12,13)(H,15,16)/t8-/m0/s1
InChIKeyJPJVYIJSGXUXDJ-QMMMGPOBSA-N
MW277.34 g/mol
LogP0.65
Rot. Bonds9

About (2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 61152551) has the molecular formula C11H19NO5S and a molecular weight of 277.34 g/mol. Its IUPAC name is (2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID61152551
Molecular FormulaC11H19NO5S
Molecular Weight277.34 g/mol
Exact Mass277.10
IUPAC Name(2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCOC(=O)CCC(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C11H19NO5S/c1-3-17-10(14)5-4-9(13)12-8(11(15)16)6-7-18-2/h8H,3-7H2,1-2H3,(H,12,13)(H,15,16)/t8-/m0/s1
InChIKeyJPJVYIJSGXUXDJ-QMMMGPOBSA-N
XLogP0.65
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-ethoxy-4-oxobutanoyl)amino]-4-hydroxybutanoic acid
CID 61242771
CID 170846631
CID 170846631
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
(2S)-4-methylsulfanyl-2-(3-propoxypropanoylamino)butanoic acid
CID 62715100
(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
CID 54530685
(2R)-2-(4-methoxybutanoylamino)-4-methylsulfanylbutanoic acid
CID 104906195
2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid
CID 130455614
2-(3-methylsulfanylpropanoylamino)pentanoic acid
CID 43631087
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
(2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 104906487
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]-4-methylsulfanylbutanoic acid (CID 61152551) is (2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]-4-methylsulfanylbutanoic acid is CCOC(=O)CCC(=O)N[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is JPJVYIJSGXUXDJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19NO5S/c1-3-17-10(14)5-4-9(13)12-8(11(15)16)6-7-18-2/h8H,3-7H2,1-2H3,(H,12,13)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 277.34 g/mol, XLogP of 0.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61152551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).