(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid

C29H27FN2O6 — CID 11656523

IUPAC(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](NC(=O)COc2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C29H27FN2O6/c1-19-25(32-28(38-19)21-5-3-2-4-6-21)15-16-36-23-11-7-20(8-12-23)17-26(29(34)35)31-27(33)18-37-24-13-9-22(30)10-14-24/h2-14,26H,15-18H2,1H3,(H,31,33)(H,34,35)/t26-/m0/s1
InChIKeyXIOWWXOUWWOBBA-SANMLTNESA-N
MW518.54 g/mol
LogP4.60
Rot. Bonds12

About (2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid

(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (PubChem CID 11656523) has the molecular formula C29H27FN2O6 and a molecular weight of 518.54 g/mol. Its IUPAC name is (2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
PubChem CID11656523
Molecular FormulaC29H27FN2O6
Molecular Weight518.54 g/mol
Exact Mass518.19
IUPAC Name(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](NC(=O)COc2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C29H27FN2O6/c1-19-25(32-28(38-19)21-5-3-2-4-6-21)15-16-36-23-11-7-20(8-12-23)17-26(29(34)35)31-27(33)18-37-24-13-9-22(30)10-14-24/h2-14,26H,15-18H2,1H3,(H,31,33)(H,34,35)/t26-/m0/s1
InChIKeyXIOWWXOUWWOBBA-SANMLTNESA-N
XLogP4.60
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-fluorophenyl)methylamino]-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
CID 22337545
(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoic acid
CID 11570295
ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 10195956
2-[[(Z)-4-(2-fluorophenyl)-4-oxobut-2-en-2-yl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 18376286
3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid
CID 10862268
dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate
CID 6918417
methyl 2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 59948196
methyl (2S)-2-amino-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 10714801
3-ethoxy-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoic acid
CID 10788402
2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;ethane
CID 143761498
(2S)-2-(2-ethoxycarbonylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10791917
(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(E)-4-oxo-4-pyridin-2-ylbut-2-en-2-yl]amino]propanoic acid
CID 70159645

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (CID 11656523) is (2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](NC(=O)COc2ccc(F)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is XIOWWXOUWWOBBA-SANMLTNESA-N. The full InChI is InChI=1S/C29H27FN2O6/c1-19-25(32-28(38-19)21-5-3-2-4-6-21)15-16-36-23-11-7-20(8-12-23)17-26(29(34)35)31-27(33)18-37-24-13-9-22(30)10-14-24/h2-14,26H,15-18H2,1H3,(H,31,33)(H,34,35)/t26-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?
(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 518.54 g/mol, XLogP of 4.60, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 11656523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).