3-[4-[2-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride

C25H30ClN3O5S — CID 162305564

IUPAC3-[4-[2-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride
SMILESCc1sc(-c2ccccn2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1.Cl
InChIInChI=1S/C25H29N3O5S.ClH/c1-16(2)33-25(31)27-15-19-14-20(9-7-18(19)8-10-23(29)30)32-13-11-21-17(3)34-24(28-21)22-6-4-5-12-26-22;/h4-7,9,12,14,16H,8,10-11,13,15H2,1-3H3,(H,27,31)(H,29,30);1H
InChIKeyLBOUQOVGBCLJFS-UHFFFAOYSA-N
MW520.05 g/mol
LogP5.21
Rot. Bonds11

About 3-[4-[2-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride

3-[4-[2-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride (PubChem CID 162305564) has the molecular formula C25H30ClN3O5S and a molecular weight of 520.05 g/mol. Its IUPAC name is 3-[4-[2-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[2-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride
PubChem CID162305564
Molecular FormulaC25H30ClN3O5S
Molecular Weight520.05 g/mol
Exact Mass519.16
IUPAC Name3-[4-[2-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride
SMILESCc1sc(-c2ccccn2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1.Cl
InChIInChI=1S/C25H29N3O5S.ClH/c1-16(2)33-25(31)27-15-19-14-20(9-7-18(19)8-10-23(29)30)32-13-11-21-17(3)34-24(28-21)22-6-4-5-12-26-22;/h4-7,9,12,14,16H,8,10-11,13,15H2,1-3H3,(H,27,31)(H,29,30);1H
InChIKeyLBOUQOVGBCLJFS-UHFFFAOYSA-N
XLogP5.21
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.05
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-[2-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride (CID 162305564) is 3-[4-[2-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[2-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-[2-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride is Cc1sc(-c2ccccn2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1.Cl.
What is the InChIKey of 3-[4-[2-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride?
The InChIKey is LBOUQOVGBCLJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S.ClH/c1-16(2)33-25(31)27-15-19-14-20(9-7-18(19)8-10-23(29)30)32-13-11-21-17(3)34-24(28-21)22-6-4-5-12-26-22;/h4-7,9,12,14,16H,8,10-11,13,15H2,1-3H3,(H,27,31)(H,29,30);1H.
What are the key properties of 3-[4-[2-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride?
3-[4-[2-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride has a molecular weight of 520.05 g/mol, XLogP of 5.21, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 162305564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).