2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid

C37H37ClN2O10S2 — CID 19611396

IUPAC2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid
SMILESCc1oc(=O)oc1CC(NC(=O)c1cccc(OCc2nc(C(C)(C)C)cs2)c1)(Oc1ccc(CCCS(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C37H37ClN2O10S2/c1-23-30(49-35(44)48-23)20-37(34(42)43,40-33(41)25-8-5-9-28(19-25)47-21-32-39-31(22-51-32)36(2,3)4)50-27-14-10-24(11-15-27)7-6-18-52(45,46)29-16-12-26(38)13-17-29/h5,8-17,19,22H,6-7,18,20-21H2,1-4H3,(H,40,41)(H,42,43)
InChIKeyCRKMJFILGJDGLQ-UHFFFAOYSA-N
MW769.29 g/mol
LogP6.77
Rot. Bonds15

About 2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid

2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid (PubChem CID 19611396) has the molecular formula C37H37ClN2O10S2 and a molecular weight of 769.29 g/mol. Its IUPAC name is 2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid
PubChem CID19611396
Molecular FormulaC37H37ClN2O10S2
Molecular Weight769.29 g/mol
Exact Mass768.16
IUPAC Name2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid
SMILESCc1oc(=O)oc1CC(NC(=O)c1cccc(OCc2nc(C(C)(C)C)cs2)c1)(Oc1ccc(CCCS(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C37H37ClN2O10S2/c1-23-30(49-35(44)48-23)20-37(34(42)43,40-33(41)25-8-5-9-28(19-25)47-21-32-39-31(22-51-32)36(2,3)4)50-27-14-10-24(11-15-27)7-6-18-52(45,46)29-16-12-26(38)13-17-29/h5,8-17,19,22H,6-7,18,20-21H2,1-4H3,(H,40,41)(H,42,43)
InChIKeyCRKMJFILGJDGLQ-UHFFFAOYSA-N
XLogP6.77
TPSA175.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.29
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid?
The IUPAC name of 2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid (CID 19611396) is 2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid.
What is the SMILES notation for 2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid?
The canonical SMILES for 2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid is Cc1oc(=O)oc1CC(NC(=O)c1cccc(OCc2nc(C(C)(C)C)cs2)c1)(Oc1ccc(CCCS(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid?
The InChIKey is CRKMJFILGJDGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClN2O10S2/c1-23-30(49-35(44)48-23)20-37(34(42)43,40-33(41)25-8-5-9-28(19-25)47-21-32-39-31(22-51-32)36(2,3)4)50-27-14-10-24(11-15-27)7-6-18-52(45,46)29-16-12-26(38)13-17-29/h5,8-17,19,22H,6-7,18,20-21H2,1-4H3,(H,40,41)(H,42,43).
What are the key properties of 2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid?
2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid has a molecular weight of 769.29 g/mol, XLogP of 6.77, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid is sourced from PubChem (CID 19611396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).