2-[(4-methoxyphenoxy)carbonyl-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexyl]amino]acetic acid

C27H32N2O6 — CID 44571468

IUPAC2-[(4-methoxyphenoxy)carbonyl-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexyl]amino]acetic acid
SMILESCOc1ccc(OC(=O)N(CCCCCCc2nc(-c3ccc(C)cc3)oc2C)CC(=O)O)cc1
InChIInChI=1S/C27H32N2O6/c1-19-9-11-21(12-10-19)26-28-24(20(2)34-26)8-6-4-5-7-17-29(18-25(30)31)27(32)35-23-15-13-22(33-3)14-16-23/h9-16H,4-8,17-18H2,1-3H3,(H,30,31)
InChIKeyFVEHPNUUVUGNOQ-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.66
Rot. Bonds12

About 2-[(4-methoxyphenoxy)carbonyl-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexyl]amino]acetic acid

2-[(4-methoxyphenoxy)carbonyl-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexyl]amino]acetic acid (PubChem CID 44571468) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is 2-[(4-methoxyphenoxy)carbonyl-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenoxy)carbonyl-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexyl]amino]acetic acid
PubChem CID44571468
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name2-[(4-methoxyphenoxy)carbonyl-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexyl]amino]acetic acid
SMILESCOc1ccc(OC(=O)N(CCCCCCc2nc(-c3ccc(C)cc3)oc2C)CC(=O)O)cc1
InChIInChI=1S/C27H32N2O6/c1-19-9-11-21(12-10-19)26-28-24(20(2)34-26)8-6-4-5-7-17-29(18-25(30)31)27(32)35-23-15-13-22(33-3)14-16-23/h9-16H,4-8,17-18H2,1-3H3,(H,30,31)
InChIKeyFVEHPNUUVUGNOQ-UHFFFAOYSA-N
XLogP5.66
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenoxy)carbonyl-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexyl]amino]acetic acid?
The IUPAC name of 2-[(4-methoxyphenoxy)carbonyl-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexyl]amino]acetic acid (CID 44571468) is 2-[(4-methoxyphenoxy)carbonyl-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-methoxyphenoxy)carbonyl-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexyl]amino]acetic acid?
The canonical SMILES for 2-[(4-methoxyphenoxy)carbonyl-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexyl]amino]acetic acid is COc1ccc(OC(=O)N(CCCCCCc2nc(-c3ccc(C)cc3)oc2C)CC(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxyphenoxy)carbonyl-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexyl]amino]acetic acid?
The InChIKey is FVEHPNUUVUGNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-19-9-11-21(12-10-19)26-28-24(20(2)34-26)8-6-4-5-7-17-29(18-25(30)31)27(32)35-23-15-13-22(33-3)14-16-23/h9-16H,4-8,17-18H2,1-3H3,(H,30,31).
What are the key properties of 2-[(4-methoxyphenoxy)carbonyl-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexyl]amino]acetic acid?
2-[(4-methoxyphenoxy)carbonyl-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexyl]amino]acetic acid has a molecular weight of 480.56 g/mol, XLogP of 5.66, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenoxy)carbonyl-[6-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]hexyl]amino]acetic acid is sourced from PubChem (CID 44571468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).