(2S)-2-[(2-tert-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid

C11H19NO5S — CID 63307462

IUPAC(2S)-2-[(2-tert-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)CSC(C)(C)C)C(=O)O
InChIInChI=1S/C11H19NO5S/c1-11(2,3)18-6-8(13)12-7(10(15)16)5-9(14)17-4/h7H,5-6H2,1-4H3,(H,12,13)(H,15,16)/t7-/m0/s1
InChIKeyLIGNHNWNFRAJKA-ZETCQYMHSA-N
MW277.34 g/mol
LogP0.65
Rot. Bonds6

About (2S)-2-[(2-tert-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[(2-tert-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 63307462) has the molecular formula C11H19NO5S and a molecular weight of 277.34 g/mol. Its IUPAC name is (2S)-2-[(2-tert-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-tert-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid
PubChem CID63307462
Molecular FormulaC11H19NO5S
Molecular Weight277.34 g/mol
Exact Mass277.10
IUPAC Name(2S)-2-[(2-tert-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)CSC(C)(C)C)C(=O)O
InChIInChI=1S/C11H19NO5S/c1-11(2,3)18-6-8(13)12-7(10(15)16)5-9(14)17-4/h7H,5-6H2,1-4H3,(H,12,13)(H,15,16)/t7-/m0/s1
InChIKeyLIGNHNWNFRAJKA-ZETCQYMHSA-N
XLogP0.65
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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

(2R)-2-[(2-tert-butylsulfanylacetyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820679
2-[(2-tert-butylsulfanylacetyl)amino]-3-methoxypropanoic acid
CID 81076644
2-[(2-tert-butylsulfanylacetyl)amino]butanoic acid
CID 43469570
(2S)-4-methoxy-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-4-oxobutanoic acid
CID 63307466
(2S)-2-[(2-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 55205180
(2S)-4-methoxy-2-(3-methylsulfanylpropanoylamino)-4-oxobutanoic acid
CID 63307197
2-[(2-tert-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43098573
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
(2S)-4-methoxy-2-[(2-methoxy-2-methylpropanoyl)amino]-4-oxobutanoic acid
CID 103018649
(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307159
2-tert-butylsulfanyl-N-propan-2-ylacetamide
CID 126656909
(2S)-2-[(2-cyclopropylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63306811

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-tert-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(2-tert-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid (CID 63307462) is (2S)-2-[(2-tert-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(2-tert-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(2-tert-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)CSC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-tert-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is LIGNHNWNFRAJKA-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H19NO5S/c1-11(2,3)18-6-8(13)12-7(10(15)16)5-9(14)17-4/h7H,5-6H2,1-4H3,(H,12,13)(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-[(2-tert-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[(2-tert-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 277.34 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-tert-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 63307462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).