(2R)-3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]-2-methylpropanoic acid

C22H30N2O3S — CID 10069708

IUPAC(2R)-3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]-2-methylpropanoic acid
SMILESCCc1nc2ccc(CCCNC(=O)C3(C[C@@H](C)C(=O)O)CCCC3)cc2s1
InChIInChI=1S/C22H30N2O3S/c1-3-19-24-17-9-8-16(13-18(17)28-19)7-6-12-23-21(27)22(10-4-5-11-22)14-15(2)20(25)26/h8-9,13,15H,3-7,10-12,14H2,1-2H3,(H,23,27)(H,25,26)/t15-/m1/s1
InChIKeySCCLDJGAJRRIBW-OAHLLOKOSA-N
MW402.56 g/mol
LogP4.58
Rot. Bonds9

About (2R)-3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]-2-methylpropanoic acid

(2R)-3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]-2-methylpropanoic acid (PubChem CID 10069708) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is (2R)-3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]-2-methylpropanoic acid
PubChem CID10069708
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name(2R)-3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]-2-methylpropanoic acid
SMILESCCc1nc2ccc(CCCNC(=O)C3(C[C@@H](C)C(=O)O)CCCC3)cc2s1
InChIInChI=1S/C22H30N2O3S/c1-3-19-24-17-9-8-16(13-18(17)28-19)7-6-12-23-21(27)22(10-4-5-11-22)14-15(2)20(25)26/h8-9,13,15H,3-7,10-12,14H2,1-2H3,(H,23,27)(H,25,26)/t15-/m1/s1
InChIKeySCCLDJGAJRRIBW-OAHLLOKOSA-N
XLogP4.58
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.58
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 (2R)-3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]-2-methylpropanoic acid?
The IUPAC name of (2R)-3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]-2-methylpropanoic acid (CID 10069708) is (2R)-3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]-2-methylpropanoic acid is CCc1nc2ccc(CCCNC(=O)C3(C[C@@H](C)C(=O)O)CCCC3)cc2s1.
What is the InChIKey of (2R)-3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]-2-methylpropanoic acid?
The InChIKey is SCCLDJGAJRRIBW-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-3-19-24-17-9-8-16(13-18(17)28-19)7-6-12-23-21(27)22(10-4-5-11-22)14-15(2)20(25)26/h8-9,13,15H,3-7,10-12,14H2,1-2H3,(H,23,27)(H,25,26)/t15-/m1/s1.
What are the key properties of (2R)-3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]-2-methylpropanoic acid?
(2R)-3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]-2-methylpropanoic acid has a molecular weight of 402.56 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]-2-methylpropanoic acid is sourced from PubChem (CID 10069708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).