3-[2-(1-benzothiophene-2-carbonylamino)pentanoylamino]-2-hydroxy-2-methylpropanoic acid

C18H22N2O5S — CID 154862375

IUPAC3-[2-(1-benzothiophene-2-carbonylamino)pentanoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCCCC(NC(=O)c1cc2ccccc2s1)C(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C18H22N2O5S/c1-3-6-12(15(21)19-10-18(2,25)17(23)24)20-16(22)14-9-11-7-4-5-8-13(11)26-14/h4-5,7-9,12,25H,3,6,10H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyOHNVEQHXKSAZKS-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.75
Rot. Bonds8

About 3-[2-(1-benzothiophene-2-carbonylamino)pentanoylamino]-2-hydroxy-2-methylpropanoic acid

3-[2-(1-benzothiophene-2-carbonylamino)pentanoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 154862375) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 3-[2-(1-benzothiophene-2-carbonylamino)pentanoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(1-benzothiophene-2-carbonylamino)pentanoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID154862375
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name3-[2-(1-benzothiophene-2-carbonylamino)pentanoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCCCC(NC(=O)c1cc2ccccc2s1)C(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C18H22N2O5S/c1-3-6-12(15(21)19-10-18(2,25)17(23)24)20-16(22)14-9-11-7-4-5-8-13(11)26-14/h4-5,7-9,12,25H,3,6,10H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyOHNVEQHXKSAZKS-UHFFFAOYSA-N
XLogP1.75
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(1-benzothiophene-2-carbonylamino)hexanoic acid
CID 107144524
2-(1-benzothiophene-2-carbonylamino)butanoic acid
CID 43388189
N-(2-hydroxy-2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 65109783
(2S)-2-(1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid
CID 107821667
N-(1-aminohexan-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride
CID 119665559
N-(1-cyanobutyl)-1-benzothiophene-2-carboxamide
CID 61407019
N-(2-hydroxypentyl)-1-benzothiophene-2-carboxamide
CID 110209283
(2S)-2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]pentanoic acid
CID 107564702
2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 70557372
2-(1-benzothiophene-2-carbonylamino)pentanediamide
CID 143993335
N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43393191
N-(3-aminobutyl)-1-benzothiophene-2-carboxamide
CID 63253981

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzothiophene-2-carbonylamino)pentanoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[2-(1-benzothiophene-2-carbonylamino)pentanoylamino]-2-hydroxy-2-methylpropanoic acid (CID 154862375) is 3-[2-(1-benzothiophene-2-carbonylamino)pentanoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(1-benzothiophene-2-carbonylamino)pentanoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(1-benzothiophene-2-carbonylamino)pentanoylamino]-2-hydroxy-2-methylpropanoic acid is CCCC(NC(=O)c1cc2ccccc2s1)C(=O)NCC(C)(O)C(=O)O.
What is the InChIKey of 3-[2-(1-benzothiophene-2-carbonylamino)pentanoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is OHNVEQHXKSAZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-3-6-12(15(21)19-10-18(2,25)17(23)24)20-16(22)14-9-11-7-4-5-8-13(11)26-14/h4-5,7-9,12,25H,3,6,10H2,1-2H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 3-[2-(1-benzothiophene-2-carbonylamino)pentanoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[2-(1-benzothiophene-2-carbonylamino)pentanoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 378.45 g/mol, XLogP of 1.75, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzothiophene-2-carbonylamino)pentanoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 154862375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).