3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid

C27H30N2O5 — CID 10204976

IUPAC3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)C2CCC2)c1
InChIInChI=1S/C27H30N2O5/c1-18-24(29-27(34-18)21-6-3-2-4-7-21)14-15-33-23-12-10-19(11-13-25(30)31)22(16-23)17-28-26(32)20-8-5-9-20/h2-4,6-7,10,12,16,20H,5,8-9,11,13-15,17H2,1H3,(H,28,32)(H,30,31)
InChIKeyUAGLAFNWMRBLAH-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.71
Rot. Bonds11

About 3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid

3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (PubChem CID 10204976) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
PubChem CID10204976
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)C2CCC2)c1
InChIInChI=1S/C27H30N2O5/c1-18-24(29-27(34-18)21-6-3-2-4-7-21)14-15-33-23-12-10-19(11-13-25(30)31)22(16-23)17-28-26(32)20-8-5-9-20/h2-4,6-7,10,12,16,20H,5,8-9,11,13-15,17H2,1H3,(H,28,32)(H,30,31)
InChIKeyUAGLAFNWMRBLAH-UHFFFAOYSA-N
XLogP4.71
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid;hydrochloride
CID 69414795
3-[2-[(cyclopropanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58978965
3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
CID 58979496
3-[2-[(3-cyclohexylpropanoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979395
3-[2-[(ethoxycarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979424
N-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]cyclobutanecarboxamide
CID 141066815
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[(propoxycarbonylamino)methyl]phenyl]propanoic acid
CID 58979024
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]propanoic acid
CID 58979181
3-[2-[(butylcarbamoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979382
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[(5-phenylpentanoylamino)methyl]phenyl]propanoic acid
CID 58978995
3-[2-[[(2-chlorobenzoyl)amino]methyl]-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid
CID 142193726
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[2-(2-phenoxyphenyl)acetyl]amino]methyl]phenyl]propanoic acid
CID 58979054

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (CID 10204976) is 3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)C2CCC2)c1.
What is the InChIKey of 3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is UAGLAFNWMRBLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-18-24(29-27(34-18)21-6-3-2-4-7-21)14-15-33-23-12-10-19(11-13-25(30)31)22(16-23)17-28-26(32)20-8-5-9-20/h2-4,6-7,10,12,16,20H,5,8-9,11,13-15,17H2,1H3,(H,28,32)(H,30,31).
What are the key properties of 3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?
3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 462.55 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10204976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).