(2S)-2-(1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid

C13H13NO4S — CID 107821667

IUPAC(2S)-2-(1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid
SMILESO=C(N[C@@H](CCO)C(=O)O)c1cc2ccccc2s1
InChIInChI=1S/C13H13NO4S/c15-6-5-9(13(17)18)14-12(16)11-7-8-3-1-2-4-10(8)19-11/h1-4,7,9,15H,5-6H2,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyULKMJLCDKIEPIP-VIFPVBQESA-N
MW279.32 g/mol
LogP1.47
Rot. Bonds5

About (2S)-2-(1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid

(2S)-2-(1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid (PubChem CID 107821667) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is (2S)-2-(1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-(1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid
PubChem CID107821667
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name(2S)-2-(1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid
SMILESO=C(N[C@@H](CCO)C(=O)O)c1cc2ccccc2s1
InChIInChI=1S/C13H13NO4S/c15-6-5-9(13(17)18)14-12(16)11-7-8-3-1-2-4-10(8)19-11/h1-4,7,9,15H,5-6H2,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyULKMJLCDKIEPIP-VIFPVBQESA-N
XLogP1.47
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-(1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid (CID 107821667) is (2S)-2-(1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-(1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-(1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid is O=C(N[C@@H](CCO)C(=O)O)c1cc2ccccc2s1.
What is the InChIKey of (2S)-2-(1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid?
The InChIKey is ULKMJLCDKIEPIP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13NO4S/c15-6-5-9(13(17)18)14-12(16)11-7-8-3-1-2-4-10(8)19-11/h1-4,7,9,15H,5-6H2,(H,14,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-(1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid?
(2S)-2-(1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid has a molecular weight of 279.32 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid is sourced from PubChem (CID 107821667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).