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

C11H19NO5S — CID 55205180

IUPAC(2S)-2-[(2-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCCCCSCC(=O)N[C@@H](CC(=O)OC)C(=O)O
InChIInChI=1S/C11H19NO5S/c1-3-4-5-18-7-9(13)12-8(11(15)16)6-10(14)17-2/h8H,3-7H2,1-2H3,(H,12,13)(H,15,16)/t8-/m0/s1
InChIKeyXXJIZASNHGCWMP-QMMMGPOBSA-N
MW277.34 g/mol
LogP0.65
Rot. Bonds9

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

(2S)-2-[(2-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 55205180) has the molecular formula C11H19NO5S and a molecular weight of 277.34 g/mol. Its IUPAC name is (2S)-2-[(2-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid
PubChem CID55205180
Molecular FormulaC11H19NO5S
Molecular Weight277.34 g/mol
Exact Mass277.10
IUPAC Name(2S)-2-[(2-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCCCCSCC(=O)N[C@@H](CC(=O)OC)C(=O)O
InChIInChI=1S/C11H19NO5S/c1-3-4-5-18-7-9(13)12-8(11(15)16)6-10(14)17-2/h8H,3-7H2,1-2H3,(H,12,13)(H,15,16)/t8-/m0/s1
InChIKeyXXJIZASNHGCWMP-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

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-methoxy-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-4-oxobutanoic acid
CID 63307466
2-[(2-butylsulfanylacetyl)amino]hexanoic acid
CID 43469712
2-[(2-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43358799
(2S)-2-[(2-butylsulfanylacetyl)amino]propanoic acid
CID 61131561
(2S)-2-[(2-tert-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63307462
(2R)-2-[(2-butylsulfanylacetyl)amino]-3-methylbutanoic acid
CID 79010830
(2S)-4-methoxy-2-(3-methylsulfanylpropanoylamino)-4-oxobutanoic acid
CID 63307197
methyl 4-butylsulfanyl-3-oxobutanoate
CID 14002636
4-methyl-2-[(2-propylsulfanylacetyl)amino]pentanoic acid
CID 115730461
2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid
CID 115731057
(2R)-2-acetamido-3-butylsulfanylpropanoic acid
CID 12018986
2-(hexylamino)-4-methoxy-4-oxobutanoic acid
CID 71332238

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(2-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid (CID 55205180) is (2S)-2-[(2-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(2-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(2-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid is CCCCSCC(=O)N[C@@H](CC(=O)OC)C(=O)O.
What is the InChIKey of (2S)-2-[(2-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is XXJIZASNHGCWMP-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19NO5S/c1-3-4-5-18-7-9(13)12-8(11(15)16)6-10(14)17-2/h8H,3-7H2,1-2H3,(H,12,13)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[(2-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic 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-[(2-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 55205180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).