2-[(4-methoxyphenoxy)carbonyl-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid

C30H30N2O8 — CID 22087629

IUPAC2-[(4-methoxyphenoxy)carbonyl-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid
SMILESCOc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccc(OC)cc4)oc3C)cc2)cc1
InChIInChI=1S/C30H30N2O8/c1-20-27(31-29(39-20)22-6-10-23(36-2)11-7-22)16-17-38-25-8-4-21(5-9-25)18-32(19-28(33)34)30(35)40-26-14-12-24(37-3)13-15-26/h4-15H,16-19H2,1-3H3,(H,33,34)
InChIKeyOSFRLABKFIPXQH-UHFFFAOYSA-N
MW546.58 g/mol
LogP5.37
Rot. Bonds12

About 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid

2-[(4-methoxyphenoxy)carbonyl-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid (PubChem CID 22087629) has the molecular formula C30H30N2O8 and a molecular weight of 546.58 g/mol. Its IUPAC name is 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenoxy)carbonyl-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid
PubChem CID22087629
Molecular FormulaC30H30N2O8
Molecular Weight546.58 g/mol
Exact Mass546.20
IUPAC Name2-[(4-methoxyphenoxy)carbonyl-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid
SMILESCOc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccc(OC)cc4)oc3C)cc2)cc1
InChIInChI=1S/C30H30N2O8/c1-20-27(31-29(39-20)22-6-10-23(36-2)11-7-22)16-17-38-25-8-4-21(5-9-25)18-32(19-28(33)34)30(35)40-26-14-12-24(37-3)13-15-26/h4-15H,16-19H2,1-3H3,(H,33,34)
InChIKeyOSFRLABKFIPXQH-UHFFFAOYSA-N
XLogP5.37
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[carboxymethyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 11189438
2-[[4-[1-hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid
CID 154562195
2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]propanoic acid
CID 22087631
2-[[3-(difluoromethoxy)phenoxy]carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-hydroxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 161035524
2-[(3,4-dimethylphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 22087558
4-ethyl-5-methyl-2-phenyl-1,3-oxazole;2-[(4-methoxyphenoxy)carbonyl-[[4-[2-methyl-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid
CID 159718898
(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
2-[(4-methylphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;5-methyl-2-phenyl-4-propyl-1,3-oxazole
CID 159797295
2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(3-propylphenoxy)carbonylamino]acetic acid
CID 22087545
2-[(4-methoxyphenyl)sulfanylcarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 22087645
2-[(4-methylphenoxy)carbonyl-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid
CID 22087654
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid (CID 22087629) is 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid is COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccc(OC)cc4)oc3C)cc2)cc1.
What is the InChIKey of 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid?
The InChIKey is OSFRLABKFIPXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O8/c1-20-27(31-29(39-20)22-6-10-23(36-2)11-7-22)16-17-38-25-8-4-21(5-9-25)18-32(19-28(33)34)30(35)40-26-14-12-24(37-3)13-15-26/h4-15H,16-19H2,1-3H3,(H,33,34).
What are the key properties of 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid?
2-[(4-methoxyphenoxy)carbonyl-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid has a molecular weight of 546.58 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 22087629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).