(2R)-2-amino-3-butoxy-3-oxo-2-thiophen-2-ylpropanoic acid

C11H15NO4S — CID 69325181

IUPAC(2R)-2-amino-3-butoxy-3-oxo-2-thiophen-2-ylpropanoic acid
SMILESCCCCOC(=O)[C@](N)(C(=O)O)c1cccs1
InChIInChI=1S/C11H15NO4S/c1-2-3-6-16-10(15)11(12,9(13)14)8-5-4-7-17-8/h4-5,7H,2-3,6,12H2,1H3,(H,13,14)/t11-/m1/s1
InChIKeyQGHHWPNKGMTZMA-LLVKDONJSA-N
MW257.31 g/mol
LogP1.33
Rot. Bonds6

About (2R)-2-amino-3-butoxy-3-oxo-2-thiophen-2-ylpropanoic acid

(2R)-2-amino-3-butoxy-3-oxo-2-thiophen-2-ylpropanoic acid (PubChem CID 69325181) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is (2R)-2-amino-3-butoxy-3-oxo-2-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-butoxy-3-oxo-2-thiophen-2-ylpropanoic acid
PubChem CID69325181
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name(2R)-2-amino-3-butoxy-3-oxo-2-thiophen-2-ylpropanoic acid
SMILESCCCCOC(=O)[C@](N)(C(=O)O)c1cccs1
InChIInChI=1S/C11H15NO4S/c1-2-3-6-16-10(15)11(12,9(13)14)8-5-4-7-17-8/h4-5,7H,2-3,6,12H2,1H3,(H,13,14)/t11-/m1/s1
InChIKeyQGHHWPNKGMTZMA-LLVKDONJSA-N
XLogP1.33
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dibutyl 2-chloro-2-phenylpropanedioate
CID 19073801
heptyl thiophene-2-carboxylate
CID 574115
ethyl 2-methyl-2-thiophen-2-ylpropanoate
CID 21099804
butyl 2,2-dibromo-2-phenylacetate
CID 67401521
2-(butoxycarbonylamino)-3-thiophen-2-ylpropanoic acid
CID 67418282
2-amino-3-benzyl-2-butoxycarbonylbutanedioic acid
CID 18628313
2-amino-3-butoxy-2-[(3-hydroxyphenyl)methyl]-3-oxopropanoic acid
CID 151679452
ethyl 2-methoxy-2,2-dithiophen-2-ylacetate
CID 54080403
butyl 3-amino-2-hydroxy-2-phenylpropanoate
CID 54483701
1-O-butyl 3-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate
CID 68730894
dibutyl 2-phenyl-2-propan-2-ylpropanedioate
CID 118088461
(1S)-1-amino-1-thiophen-2-ylbutan-1-ol
CID 67452361

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-butoxy-3-oxo-2-thiophen-2-ylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-butoxy-3-oxo-2-thiophen-2-ylpropanoic acid (CID 69325181) is (2R)-2-amino-3-butoxy-3-oxo-2-thiophen-2-ylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-butoxy-3-oxo-2-thiophen-2-ylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-butoxy-3-oxo-2-thiophen-2-ylpropanoic acid is CCCCOC(=O)[C@](N)(C(=O)O)c1cccs1.
What is the InChIKey of (2R)-2-amino-3-butoxy-3-oxo-2-thiophen-2-ylpropanoic acid?
The InChIKey is QGHHWPNKGMTZMA-LLVKDONJSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-2-3-6-16-10(15)11(12,9(13)14)8-5-4-7-17-8/h4-5,7H,2-3,6,12H2,1H3,(H,13,14)/t11-/m1/s1.
What are the key properties of (2R)-2-amino-3-butoxy-3-oxo-2-thiophen-2-ylpropanoic acid?
(2R)-2-amino-3-butoxy-3-oxo-2-thiophen-2-ylpropanoic acid has a molecular weight of 257.31 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-butoxy-3-oxo-2-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 69325181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).