2-[[(1R)-1-[4-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-(4-methoxyphenoxy)carbonylamino]acetic acid

C24H26N2O7 — CID 59112101

IUPAC2-[[(1R)-1-[4-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-(4-methoxyphenoxy)carbonylamino]acetic acid
SMILESCOc1ccc(OC(=O)N(CC(=O)O)[C@H](C)c2ccc(OCc3nc(C)oc3C)cc2)cc1
InChIInChI=1S/C24H26N2O7/c1-15(18-5-7-20(8-6-18)31-14-22-16(2)32-17(3)25-22)26(13-23(27)28)24(29)33-21-11-9-19(30-4)10-12-21/h5-12,15H,13-14H2,1-4H3,(H,27,28)/t15-/m1/s1
InChIKeyBCUMDWYBNPSRIA-OAHLLOKOSA-N
MW454.48 g/mol
LogP4.53
Rot. Bonds9

About 2-[[(1R)-1-[4-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-(4-methoxyphenoxy)carbonylamino]acetic acid

2-[[(1R)-1-[4-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-(4-methoxyphenoxy)carbonylamino]acetic acid (PubChem CID 59112101) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is 2-[[(1R)-1-[4-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-(4-methoxyphenoxy)carbonylamino]acetic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[4-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-(4-methoxyphenoxy)carbonylamino]acetic acid
PubChem CID59112101
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name2-[[(1R)-1-[4-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-(4-methoxyphenoxy)carbonylamino]acetic acid
SMILESCOc1ccc(OC(=O)N(CC(=O)O)[C@H](C)c2ccc(OCc3nc(C)oc3C)cc2)cc1
InChIInChI=1S/C24H26N2O7/c1-15(18-5-7-20(8-6-18)31-14-22-16(2)32-17(3)25-22)26(13-23(27)28)24(29)33-21-11-9-19(30-4)10-12-21/h5-12,15H,13-14H2,1-4H3,(H,27,28)/t15-/m1/s1
InChIKeyBCUMDWYBNPSRIA-OAHLLOKOSA-N
XLogP4.53
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(1R)-1-[4-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-(3-methoxyphenoxy)carbonylamino]acetic acid
CID 59112097
2-[(4-methylphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid
CID 59059073
2-[(4-methoxyphenoxy)carbonyl-[(1R)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;5-methyl-2-phenyl-4-propyl-1,3-thiazole
CID 158731276
(4-methoxyphenyl) N-ethyl-N-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamate
CID 59112070
(4-methoxyphenyl) N-ethyl-N-[1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]carbamate;(4-methoxyphenyl) N-ethyl-N-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]carbamate
CID 160644629
(2R)-2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]propanoic acid
CID 59899339
ethyl 4-bromo-3-oxopentanoate;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid
CID 159769441
(4-methoxyphenyl) N-ethyl-N-[1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pentyl]carbamate
CID 22087789
methyl 2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hexyl]amino]acetate
CID 59899327
(4-methoxyphenyl) N-ethyl-N-[1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]carbamate
CID 22087790
2-[(4-methoxyphenoxy)carbonyl-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid
CID 22087629
2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]propanoic acid
CID 22087631

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[4-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-(4-methoxyphenoxy)carbonylamino]acetic acid?
The IUPAC name of 2-[[(1R)-1-[4-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-(4-methoxyphenoxy)carbonylamino]acetic acid (CID 59112101) is 2-[[(1R)-1-[4-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-(4-methoxyphenoxy)carbonylamino]acetic acid.
What is the SMILES notation for 2-[[(1R)-1-[4-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-(4-methoxyphenoxy)carbonylamino]acetic acid?
The canonical SMILES for 2-[[(1R)-1-[4-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-(4-methoxyphenoxy)carbonylamino]acetic acid is COc1ccc(OC(=O)N(CC(=O)O)[C@H](C)c2ccc(OCc3nc(C)oc3C)cc2)cc1.
What is the InChIKey of 2-[[(1R)-1-[4-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-(4-methoxyphenoxy)carbonylamino]acetic acid?
The InChIKey is BCUMDWYBNPSRIA-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-15(18-5-7-20(8-6-18)31-14-22-16(2)32-17(3)25-22)26(13-23(27)28)24(29)33-21-11-9-19(30-4)10-12-21/h5-12,15H,13-14H2,1-4H3,(H,27,28)/t15-/m1/s1.
What are the key properties of 2-[[(1R)-1-[4-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-(4-methoxyphenoxy)carbonylamino]acetic acid?
2-[[(1R)-1-[4-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-(4-methoxyphenoxy)carbonylamino]acetic acid has a molecular weight of 454.48 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[4-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-(4-methoxyphenoxy)carbonylamino]acetic acid is sourced from PubChem (CID 59112101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).