2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methoxy]-3-phenylpropanoic acid

C29H28N2O6 — CID 86290787

IUPAC2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methoxy]-3-phenylpropanoic acid
SMILESCc1noc(-c2ccc(COC(Cc3ccccc3)C(=O)O)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C29H28N2O6/c1-19-26(30-29(34)36-20(2)23-11-7-4-8-12-23)27(37-31-19)24-15-13-22(14-16-24)18-35-25(28(32)33)17-21-9-5-3-6-10-21/h3-16,20,25H,17-18H2,1-2H3,(H,30,34)(H,32,33)/t20-,25?/m1/s1
InChIKeyZMBYEYYGLMMXFD-VGOKPJQXSA-N
MW500.55 g/mol
LogP6.17
Rot. Bonds10

About 2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methoxy]-3-phenylpropanoic acid

2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methoxy]-3-phenylpropanoic acid (PubChem CID 86290787) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methoxy]-3-phenylpropanoic acid
PubChem CID86290787
Molecular FormulaC29H28N2O6
Molecular Weight500.55 g/mol
Exact Mass500.19
IUPAC Name2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methoxy]-3-phenylpropanoic acid
SMILESCc1noc(-c2ccc(COC(Cc3ccccc3)C(=O)O)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C29H28N2O6/c1-19-26(30-29(34)36-20(2)23-11-7-4-8-12-23)27(37-31-19)24-15-13-22(14-16-24)18-35-25(28(32)33)17-21-9-5-3-6-10-21/h3-16,20,25H,17-18H2,1-2H3,(H,30,34)(H,32,33)/t20-,25?/m1/s1
InChIKeyZMBYEYYGLMMXFD-VGOKPJQXSA-N
XLogP6.17
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methoxy]-3-phenylpropanoic acid with MolForge

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Related Compounds

1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 90769298
4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid
CID 90427679
1-phenylethyl N-[5-(4-aminophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123814852
4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid
CID 67352405
3-(4-chlorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid
CID 90427394
2-[3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46238997
2-aminoethyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 70651118
ethyl 2-[3-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 67350277
[(1R)-1-phenylethyl] N-[5-(6-chloro-3-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 88993053
3-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]propanoic acid
CID 90427390
1-phenylethyl N-[3-methyl-5-(3-methylphenyl)-1,2-oxazol-4-yl]carbamate
CID 22279648
1-phenylethyl N-[3-methyl-5-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
CID 166119000

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methoxy]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methoxy]-3-phenylpropanoic acid (CID 86290787) is 2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methoxy]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methoxy]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methoxy]-3-phenylpropanoic acid is Cc1noc(-c2ccc(COC(Cc3ccccc3)C(=O)O)cc2)c1NC(=O)O[C@H](C)c1ccccc1.
What is the InChIKey of 2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methoxy]-3-phenylpropanoic acid?
The InChIKey is ZMBYEYYGLMMXFD-VGOKPJQXSA-N. The full InChI is InChI=1S/C29H28N2O6/c1-19-26(30-29(34)36-20(2)23-11-7-4-8-12-23)27(37-31-19)24-15-13-22(14-16-24)18-35-25(28(32)33)17-21-9-5-3-6-10-21/h3-16,20,25H,17-18H2,1-2H3,(H,30,34)(H,32,33)/t20-,25?/m1/s1.
What are the key properties of 2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methoxy]-3-phenylpropanoic acid?
2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methoxy]-3-phenylpropanoic acid has a molecular weight of 500.55 g/mol, XLogP of 6.17, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 86290787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).