3-[2-[cyclopropylmethoxy(formamido)methyl]-4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid

C25H33N3O6S — CID 91241728

IUPAC3-[2-[cyclopropylmethoxy(formamido)methyl]-4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
SMILESCc1sc(N2CCOCC2)nc1CCOc1ccc(CCC(=O)O)c(C(NC=O)OCC2CC2)c1
InChIInChI=1S/C25H33N3O6S/c1-17-22(27-25(35-17)28-9-12-32-13-10-28)8-11-33-20-6-4-19(5-7-23(30)31)21(14-20)24(26-16-29)34-15-18-2-3-18/h4,6,14,16,18,24H,2-3,5,7-13,15H2,1H3,(H,26,29)(H,30,31)
InChIKeyVDLSSANZVFWCRV-UHFFFAOYSA-N
MW503.62 g/mol
LogP3.10
Rot. Bonds14

About 3-[2-[cyclopropylmethoxy(formamido)methyl]-4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid

3-[2-[cyclopropylmethoxy(formamido)methyl]-4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid (PubChem CID 91241728) has the molecular formula C25H33N3O6S and a molecular weight of 503.62 g/mol. Its IUPAC name is 3-[2-[cyclopropylmethoxy(formamido)methyl]-4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[cyclopropylmethoxy(formamido)methyl]-4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
PubChem CID91241728
Molecular FormulaC25H33N3O6S
Molecular Weight503.62 g/mol
Exact Mass503.21
IUPAC Name3-[2-[cyclopropylmethoxy(formamido)methyl]-4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
SMILESCc1sc(N2CCOCC2)nc1CCOc1ccc(CCC(=O)O)c(C(NC=O)OCC2CC2)c1
InChIInChI=1S/C25H33N3O6S/c1-17-22(27-25(35-17)28-9-12-32-13-10-28)8-11-33-20-6-4-19(5-7-23(30)31)21(14-20)24(26-16-29)34-15-18-2-3-18/h4,6,14,16,18,24H,2-3,5,7-13,15H2,1H3,(H,26,29)(H,30,31)
InChIKeyVDLSSANZVFWCRV-UHFFFAOYSA-N
XLogP3.10
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclopropylmethoxy(formamido)methyl]-4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-[cyclopropylmethoxy(formamido)methyl]-4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid (CID 91241728) is 3-[2-[cyclopropylmethoxy(formamido)methyl]-4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[cyclopropylmethoxy(formamido)methyl]-4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[cyclopropylmethoxy(formamido)methyl]-4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid is Cc1sc(N2CCOCC2)nc1CCOc1ccc(CCC(=O)O)c(C(NC=O)OCC2CC2)c1.
What is the InChIKey of 3-[2-[cyclopropylmethoxy(formamido)methyl]-4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is VDLSSANZVFWCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O6S/c1-17-22(27-25(35-17)28-9-12-32-13-10-28)8-11-33-20-6-4-19(5-7-23(30)31)21(14-20)24(26-16-29)34-15-18-2-3-18/h4,6,14,16,18,24H,2-3,5,7-13,15H2,1H3,(H,26,29)(H,30,31).
What are the key properties of 3-[2-[cyclopropylmethoxy(formamido)methyl]-4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid?
3-[2-[cyclopropylmethoxy(formamido)methyl]-4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 503.62 g/mol, XLogP of 3.10, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclopropylmethoxy(formamido)methyl]-4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 91241728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).