(2S)-2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid

C8H8ClNO3S — CID 94768843

IUPAC(2S)-2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)c1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C8H8ClNO3S/c9-7-2-1-6(14-7)5(11)3-4(10)8(12)13/h1-2,4H,3,10H2,(H,12,13)/t4-/m0/s1
InChIKeyVMKLPHYUAUFEJH-BYPYZUCNSA-N
MW233.68 g/mol
LogP1.39
Rot. Bonds4

About (2S)-2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid

(2S)-2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid (PubChem CID 94768843) has the molecular formula C8H8ClNO3S and a molecular weight of 233.68 g/mol. Its IUPAC name is (2S)-2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid
PubChem CID94768843
Molecular FormulaC8H8ClNO3S
Molecular Weight233.68 g/mol
Exact Mass232.99
IUPAC Name(2S)-2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)c1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C8H8ClNO3S/c9-7-2-1-6(14-7)5(11)3-4(10)8(12)13/h1-2,4H,3,10H2,(H,12,13)/t4-/m0/s1
InChIKeyVMKLPHYUAUFEJH-BYPYZUCNSA-N
XLogP1.39
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.68
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid (CID 94768843) is (2S)-2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid is N[C@@H](CC(=O)c1ccc(Cl)s1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid?
The InChIKey is VMKLPHYUAUFEJH-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H8ClNO3S/c9-7-2-1-6(14-7)5(11)3-4(10)8(12)13/h1-2,4H,3,10H2,(H,12,13)/t4-/m0/s1.
What are the key properties of (2S)-2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid?
(2S)-2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid has a molecular weight of 233.68 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 94768843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).