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

C27H24N2O5 — CID 46238997

IUPAC2-[3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
SMILESCc1noc(-c2ccc(-c3cccc(CC(=O)O)c3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C27H24N2O5/c1-17-25(28-27(32)33-18(2)20-8-4-3-5-9-20)26(34-29-17)22-13-11-21(12-14-22)23-10-6-7-19(15-23)16-24(30)31/h3-15,18H,16H2,1-2H3,(H,28,32)(H,30,31)/t18-/m1/s1
InChIKeyOQTMCMJPBNCWMD-GOSISDBHSA-N
MW456.50 g/mol
LogP6.25
Rot. Bonds7

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

2-[3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid (PubChem CID 46238997) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
PubChem CID46238997
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name2-[3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
SMILESCc1noc(-c2ccc(-c3cccc(CC(=O)O)c3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C27H24N2O5/c1-17-25(28-27(32)33-18(2)20-8-4-3-5-9-20)26(34-29-17)22-13-11-21(12-14-22)23-10-6-7-19(15-23)16-24(30)31/h3-15,18H,16H2,1-2H3,(H,28,32)(H,30,31)/t18-/m1/s1
InChIKeyOQTMCMJPBNCWMD-GOSISDBHSA-N
XLogP6.25
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

ethyl 2-[3-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 67350277
1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 90769298
1-phenylethyl N-[3-methyl-5-(3-methylphenyl)-1,2-oxazol-4-yl]carbamate
CID 22279648
4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid
CID 67352405
2-[4-[4-[3-methyl-4-[[(1R)-1-(2-methylphenyl)ethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46239000
2-aminoethyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 70651118
(2S)-2,6-diaminohexanoic acid;2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 56592849
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
1-phenylethyl N-[5-[4-(2,3-dihydro-1H-inden-5-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 159784936
1-phenylethyl N-[3-methyl-5-(3-nitrophenyl)-1,2-oxazol-4-yl]carbamate
CID 22279533
2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methoxy]-3-phenylpropanoic acid
CID 86290787

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid (CID 46238997) is 2-[3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid is Cc1noc(-c2ccc(-c3cccc(CC(=O)O)c3)cc2)c1NC(=O)O[C@H](C)c1ccccc1.
What is the InChIKey of 2-[3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
The InChIKey is OQTMCMJPBNCWMD-GOSISDBHSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-17-25(28-27(32)33-18(2)20-8-4-3-5-9-20)26(34-29-17)22-13-11-21(12-14-22)23-10-6-7-19(15-23)16-24(30)31/h3-15,18H,16H2,1-2H3,(H,28,32)(H,30,31)/t18-/m1/s1.
What are the key properties of 2-[3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
2-[3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid has a molecular weight of 456.50 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 46238997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).