3-benzyl-4-[[4-[2-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

C29H29N3O5S — CID 67209870

IUPAC3-benzyl-4-[[4-[2-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCOCCOc1ccc(-c2ccccc2-c2csc(N(C)C(=O)C(CC(=O)O)Cc3ccccc3)n2)cn1
InChIInChI=1S/C29H29N3O5S/c1-32(28(35)22(17-27(33)34)16-20-8-4-3-5-9-20)29-31-25(19-38-29)24-11-7-6-10-23(24)21-12-13-26(30-18-21)37-15-14-36-2/h3-13,18-19,22H,14-17H2,1-2H3,(H,33,34)
InChIKeyZOOZKFDABLEUJQ-UHFFFAOYSA-N
MW531.63 g/mol
LogP5.19
Rot. Bonds12

About 3-benzyl-4-[[4-[2-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

3-benzyl-4-[[4-[2-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 67209870) has the molecular formula C29H29N3O5S and a molecular weight of 531.63 g/mol. Its IUPAC name is 3-benzyl-4-[[4-[2-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-benzyl-4-[[4-[2-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
PubChem CID67209870
Molecular FormulaC29H29N3O5S
Molecular Weight531.63 g/mol
Exact Mass531.18
IUPAC Name3-benzyl-4-[[4-[2-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCOCCOc1ccc(-c2ccccc2-c2csc(N(C)C(=O)C(CC(=O)O)Cc3ccccc3)n2)cn1
InChIInChI=1S/C29H29N3O5S/c1-32(28(35)22(17-27(33)34)16-20-8-4-3-5-9-20)29-31-25(19-38-29)24-11-7-6-10-23(24)21-12-13-26(30-18-21)37-15-14-36-2/h3-13,18-19,22H,14-17H2,1-2H3,(H,33,34)
InChIKeyZOOZKFDABLEUJQ-UHFFFAOYSA-N
XLogP5.19
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-benzyl-4-[[4-[2-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of 3-benzyl-4-[[4-[2-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (CID 67209870) is 3-benzyl-4-[[4-[2-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-benzyl-4-[[4-[2-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-benzyl-4-[[4-[2-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is COCCOc1ccc(-c2ccccc2-c2csc(N(C)C(=O)C(CC(=O)O)Cc3ccccc3)n2)cn1.
What is the InChIKey of 3-benzyl-4-[[4-[2-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The InChIKey is ZOOZKFDABLEUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5S/c1-32(28(35)22(17-27(33)34)16-20-8-4-3-5-9-20)29-31-25(19-38-29)24-11-7-6-10-23(24)21-12-13-26(30-18-21)37-15-14-36-2/h3-13,18-19,22H,14-17H2,1-2H3,(H,33,34).
What are the key properties of 3-benzyl-4-[[4-[2-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
3-benzyl-4-[[4-[2-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 531.63 g/mol, XLogP of 5.19, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[[4-[2-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67209870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).