(2S)-4-hydroxy-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid

C13H17NO4S — CID 107821949

IUPAC(2S)-4-hydroxy-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid
SMILESO=C(N[C@@H](CCO)C(=O)O)C1CCCc2sccc21
InChIInChI=1S/C13H17NO4S/c15-6-4-10(13(17)18)14-12(16)9-2-1-3-11-8(9)5-7-19-11/h5,7,9-10,15H,1-4,6H2,(H,14,16)(H,17,18)/t9?,10-/m0/s1
InChIKeyKHSSJGDABLBAQX-AXDSSHIGSA-N
MW283.35 g/mol
LogP1.12
Rot. Bonds5

About (2S)-4-hydroxy-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid

(2S)-4-hydroxy-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid (PubChem CID 107821949) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid
PubChem CID107821949
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(2S)-4-hydroxy-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid
SMILESO=C(N[C@@H](CCO)C(=O)O)C1CCCc2sccc21
InChIInChI=1S/C13H17NO4S/c15-6-4-10(13(17)18)14-12(16)9-2-1-3-11-8(9)5-7-19-11/h5,7,9-10,15H,1-4,6H2,(H,14,16)(H,17,18)/t9?,10-/m0/s1
InChIKeyKHSSJGDABLBAQX-AXDSSHIGSA-N
XLogP1.12
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-methylsulfanyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid
CID 104906083
N-(1-hydroxy-4-methylpentan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 103820504
N-(4-chlorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 83178226
2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)pentanoic acid
CID 104681695
N-[(2R)-1-aminopropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 104877059
N-(1-bromo-4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 114311694
N-[2-(hydroxymethyl)cyclopentyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 103820511
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)hexanoic acid
CID 62843727
N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 114314119
N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 104956627
(2S)-2-benzamidopentanedioic acid;4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 70603793
N-(1-bromo-2-methylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 114308036

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid (CID 107821949) is (2S)-4-hydroxy-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid is O=C(N[C@@H](CCO)C(=O)O)C1CCCc2sccc21.
What is the InChIKey of (2S)-4-hydroxy-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid?
The InChIKey is KHSSJGDABLBAQX-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H17NO4S/c15-6-4-10(13(17)18)14-12(16)9-2-1-3-11-8(9)5-7-19-11/h5,7,9-10,15H,1-4,6H2,(H,14,16)(H,17,18)/t9?,10-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid?
(2S)-4-hydroxy-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid is sourced from PubChem (CID 107821949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).