2-[(3S,4S)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonylpyrrolidin-3-yl]acetic acid

C28H32N2O6 — CID 59026497

IUPAC2-[(3S,4S)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonylpyrrolidin-3-yl]acetic acid
SMILESCCCOC(=O)N1C[C@@H](CC(=O)O)[C@@H](c2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1
InChIInChI=1S/C28H32N2O6/c1-3-13-35-28(33)30-17-22(16-26(31)32)24(18-30)21-10-7-11-23(15-21)34-14-12-25-19(2)36-27(29-25)20-8-5-4-6-9-20/h4-11,15,22,24H,3,12-14,16-18H2,1-2H3,(H,31,32)/t22-,24-/m1/s1
InChIKeyUGBLYWSQXCLONN-ISKFKSNPSA-N
MW492.57 g/mol
LogP5.31
Rot. Bonds10

About 2-[(3S,4S)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonylpyrrolidin-3-yl]acetic acid

2-[(3S,4S)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonylpyrrolidin-3-yl]acetic acid (PubChem CID 59026497) has the molecular formula C28H32N2O6 and a molecular weight of 492.57 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonylpyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonylpyrrolidin-3-yl]acetic acid
PubChem CID59026497
Molecular FormulaC28H32N2O6
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Name2-[(3S,4S)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonylpyrrolidin-3-yl]acetic acid
SMILESCCCOC(=O)N1C[C@@H](CC(=O)O)[C@@H](c2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1
InChIInChI=1S/C28H32N2O6/c1-3-13-35-28(33)30-17-22(16-26(31)32)24(18-30)21-10-7-11-23(15-21)34-14-12-25-19(2)36-27(29-25)20-8-5-4-6-9-20/h4-11,15,22,24H,3,12-14,16-18H2,1-2H3,(H,31,32)/t22-,24-/m1/s1
InChIKeyUGBLYWSQXCLONN-ISKFKSNPSA-N
XLogP5.31
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonylpyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4S)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonylpyrrolidin-3-yl]acetic acid (CID 59026497) is 2-[(3S,4S)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonylpyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonylpyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonylpyrrolidin-3-yl]acetic acid is CCCOC(=O)N1C[C@@H](CC(=O)O)[C@@H](c2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1.
What is the InChIKey of 2-[(3S,4S)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonylpyrrolidin-3-yl]acetic acid?
The InChIKey is UGBLYWSQXCLONN-ISKFKSNPSA-N. The full InChI is InChI=1S/C28H32N2O6/c1-3-13-35-28(33)30-17-22(16-26(31)32)24(18-30)21-10-7-11-23(15-21)34-14-12-25-19(2)36-27(29-25)20-8-5-4-6-9-20/h4-11,15,22,24H,3,12-14,16-18H2,1-2H3,(H,31,32)/t22-,24-/m1/s1.
What are the key properties of 2-[(3S,4S)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonylpyrrolidin-3-yl]acetic acid?
2-[(3S,4S)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonylpyrrolidin-3-yl]acetic acid has a molecular weight of 492.57 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 59026497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).