(2S)-2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

C26H31N3O4S — CID 146366024

IUPAC(2S)-2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C26H31N3O4S/c30-24(25-29-21-6-1-2-7-23(21)34-25)28-22(26(31)32)17-19-8-10-20(11-9-19)33-16-4-3-5-18-12-14-27-15-13-18/h1-2,6-11,18,22,27H,3-5,12-17H2,(H,28,30)(H,31,32)/t22-/m0/s1
InChIKeyANUVNRJLCGEWOD-QFIPXVFZSA-N
MW481.62 g/mol
LogP4.27
Rot. Bonds11

About (2S)-2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

(2S)-2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (PubChem CID 146366024) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
PubChem CID146366024
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name(2S)-2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C26H31N3O4S/c30-24(25-29-21-6-1-2-7-23(21)34-25)28-22(26(31)32)17-19-8-10-20(11-9-19)33-16-4-3-5-18-12-14-27-15-13-18/h1-2,6-11,18,22,27H,3-5,12-17H2,(H,28,30)(H,31,32)/t22-/m0/s1
InChIKeyANUVNRJLCGEWOD-QFIPXVFZSA-N
XLogP4.27
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (2S)-2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (CID 146366024) is (2S)-2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)c1nc2ccccc2s1.
What is the InChIKey of (2S)-2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The InChIKey is ANUVNRJLCGEWOD-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31N3O4S/c30-24(25-29-21-6-1-2-7-23(21)34-25)28-22(26(31)32)17-19-8-10-20(11-9-19)33-16-4-3-5-18-12-14-27-15-13-18/h1-2,6-11,18,22,27H,3-5,12-17H2,(H,28,30)(H,31,32)/t22-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
(2S)-2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid has a molecular weight of 481.62 g/mol, XLogP of 4.27, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is sourced from PubChem (CID 146366024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).