(2S)-3-[3-[5-(4-tert-butylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid

C24H29NO4 — CID 25116726

IUPAC(2S)-3-[3-[5-(4-tert-butylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1cccc(C2=NOC(c3ccc(C(C)(C)C)cc3)C2)c1)C(=O)O
InChIInChI=1S/C24H29NO4/c1-5-28-22(23(26)27)14-16-7-6-8-18(13-16)20-15-21(29-25-20)17-9-11-19(12-10-17)24(2,3)4/h6-13,21-22H,5,14-15H2,1-4H3,(H,26,27)/t21?,22-/m0/s1
InChIKeyMNWORBKQJXPNSN-KEKNWZKVSA-N
MW395.50 g/mol
LogP4.88
Rot. Bonds7

About (2S)-3-[3-[5-(4-tert-butylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid

(2S)-3-[3-[5-(4-tert-butylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid (PubChem CID 25116726) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is (2S)-3-[3-[5-(4-tert-butylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[5-(4-tert-butylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid
PubChem CID25116726
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name(2S)-3-[3-[5-(4-tert-butylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1cccc(C2=NOC(c3ccc(C(C)(C)C)cc3)C2)c1)C(=O)O
InChIInChI=1S/C24H29NO4/c1-5-28-22(23(26)27)14-16-7-6-8-18(13-16)20-15-21(29-25-20)17-9-11-19(12-10-17)24(2,3)4/h6-13,21-22H,5,14-15H2,1-4H3,(H,26,27)/t21?,22-/m0/s1
InChIKeyMNWORBKQJXPNSN-KEKNWZKVSA-N
XLogP4.88
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[5-(4-tert-butylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[3-[5-(4-tert-butylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid (CID 25116726) is (2S)-3-[3-[5-(4-tert-butylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[3-[5-(4-tert-butylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[3-[5-(4-tert-butylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1cccc(C2=NOC(c3ccc(C(C)(C)C)cc3)C2)c1)C(=O)O.
What is the InChIKey of (2S)-3-[3-[5-(4-tert-butylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid?
The InChIKey is MNWORBKQJXPNSN-KEKNWZKVSA-N. The full InChI is InChI=1S/C24H29NO4/c1-5-28-22(23(26)27)14-16-7-6-8-18(13-16)20-15-21(29-25-20)17-9-11-19(12-10-17)24(2,3)4/h6-13,21-22H,5,14-15H2,1-4H3,(H,26,27)/t21?,22-/m0/s1.
What are the key properties of (2S)-3-[3-[5-(4-tert-butylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[3-[5-(4-tert-butylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid has a molecular weight of 395.50 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[5-(4-tert-butylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 25116726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).