2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]propanoic acid

C26H31N3O4S — CID 87500672

IUPAC2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]propanoic acid
SMILESCN(CCOc1ccc(CC(Nc2nc3ccccc3s2)C(=O)O)cc1)C(=O)C1CCCCC1
InChIInChI=1S/C26H31N3O4S/c1-29(24(30)19-7-3-2-4-8-19)15-16-33-20-13-11-18(12-14-20)17-22(25(31)32)28-26-27-21-9-5-6-10-23(21)34-26/h5-6,9-14,19,22H,2-4,7-8,15-17H2,1H3,(H,27,28)(H,31,32)
InChIKeyLBLXMPLHXMJUIA-UHFFFAOYSA-N
MW481.62 g/mol
LogP4.82
Rot. Bonds10

About 2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]propanoic acid

2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 87500672) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]propanoic acid
PubChem CID87500672
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]propanoic acid
SMILESCN(CCOc1ccc(CC(Nc2nc3ccccc3s2)C(=O)O)cc1)C(=O)C1CCCCC1
InChIInChI=1S/C26H31N3O4S/c1-29(24(30)19-7-3-2-4-8-19)15-16-33-20-13-11-18(12-14-20)17-22(25(31)32)28-26-27-21-9-5-6-10-23(21)34-26/h5-6,9-14,19,22H,2-4,7-8,15-17H2,1H3,(H,27,28)(H,31,32)
InChIKeyLBLXMPLHXMJUIA-UHFFFAOYSA-N
XLogP4.82
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]propanoic acid (CID 87500672) is 2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]propanoic acid is CN(CCOc1ccc(CC(Nc2nc3ccccc3s2)C(=O)O)cc1)C(=O)C1CCCCC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is LBLXMPLHXMJUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-29(24(30)19-7-3-2-4-8-19)15-16-33-20-13-11-18(12-14-20)17-22(25(31)32)28-26-27-21-9-5-6-10-23(21)34-26/h5-6,9-14,19,22H,2-4,7-8,15-17H2,1H3,(H,27,28)(H,31,32).
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]propanoic acid?
2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 481.62 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 87500672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).