5-oxo-5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]pentanoic acid

C15H22N2O3S — CID 110442636

IUPAC5-oxo-5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]pentanoic acid
SMILESO=C(O)CCCC(=O)NCCCc1nc2c(s1)CCCC2
InChIInChI=1S/C15H22N2O3S/c18-13(7-3-9-15(19)20)16-10-4-8-14-17-11-5-1-2-6-12(11)21-14/h1-10H2,(H,16,18)(H,19,20)
InChIKeyQBNPBLYCJNXQPI-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.33
Rot. Bonds8

About 5-oxo-5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]pentanoic acid

5-oxo-5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]pentanoic acid (PubChem CID 110442636) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 5-oxo-5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]pentanoic acid
PubChem CID110442636
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name5-oxo-5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]pentanoic acid
SMILESO=C(O)CCCC(=O)NCCCc1nc2c(s1)CCCC2
InChIInChI=1S/C15H22N2O3S/c18-13(7-3-9-15(19)20)16-10-4-8-14-17-11-5-1-2-6-12(11)21-14/h1-10H2,(H,16,18)(H,19,20)
InChIKeyQBNPBLYCJNXQPI-UHFFFAOYSA-N
XLogP2.33
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]pentanoic acid?
The IUPAC name of 5-oxo-5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]pentanoic acid (CID 110442636) is 5-oxo-5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]pentanoic acid.
What is the SMILES notation for 5-oxo-5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]pentanoic acid?
The canonical SMILES for 5-oxo-5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]pentanoic acid is O=C(O)CCCC(=O)NCCCc1nc2c(s1)CCCC2.
What is the InChIKey of 5-oxo-5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]pentanoic acid?
The InChIKey is QBNPBLYCJNXQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c18-13(7-3-9-15(19)20)16-10-4-8-14-17-11-5-1-2-6-12(11)21-14/h1-10H2,(H,16,18)(H,19,20).
What are the key properties of 5-oxo-5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]pentanoic acid?
5-oxo-5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]pentanoic acid has a molecular weight of 310.42 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]pentanoic acid is sourced from PubChem (CID 110442636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).