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

C27H33N3O5 — CID 58979382

IUPAC3-[2-[(butylcarbamoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
SMILESCCCCNC(=O)NCc1cc(OCCc2nc(-c3ccccc3)oc2C)ccc1CCC(=O)O
InChIInChI=1S/C27H33N3O5/c1-3-4-15-28-27(33)29-18-22-17-23(12-10-20(22)11-13-25(31)32)34-16-14-24-19(2)35-26(30-24)21-8-6-5-7-9-21/h5-10,12,17H,3-4,11,13-16,18H2,1-2H3,(H,31,32)(H2,28,29,33)
InChIKeyLGDLAYBXDDOMQF-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.89
Rot. Bonds13

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

3-[2-[(butylcarbamoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (PubChem CID 58979382) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 3-[2-[(butylcarbamoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(butylcarbamoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
PubChem CID58979382
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name3-[2-[(butylcarbamoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
SMILESCCCCNC(=O)NCc1cc(OCCc2nc(-c3ccccc3)oc2C)ccc1CCC(=O)O
InChIInChI=1S/C27H33N3O5/c1-3-4-15-28-27(33)29-18-22-17-23(12-10-20(22)11-13-25(31)32)34-16-14-24-19(2)35-26(30-24)21-8-6-5-7-9-21/h5-10,12,17H,3-4,11,13-16,18H2,1-2H3,(H,31,32)(H2,28,29,33)
InChIKeyLGDLAYBXDDOMQF-UHFFFAOYSA-N
XLogP4.89
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[(propoxycarbonylamino)methyl]phenyl]propanoic acid
CID 58979024
3-[2-[(ethoxycarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979424
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[(5-phenylpentanoylamino)methyl]phenyl]propanoic acid
CID 58978995
3-[2-[(cyclopropanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58978965
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-[(cyclobutanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10204976
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
3-[2-[[(2-chlorobenzoyl)amino]methyl]-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid
CID 142193726
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-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979220
3-[2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979022
3-[2-[(3-cyclohexylpropanoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979395

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(butylcarbamoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-[(butylcarbamoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (CID 58979382) is 3-[2-[(butylcarbamoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(butylcarbamoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[(butylcarbamoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is CCCCNC(=O)NCc1cc(OCCc2nc(-c3ccccc3)oc2C)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-[(butylcarbamoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is LGDLAYBXDDOMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-3-4-15-28-27(33)29-18-22-17-23(12-10-20(22)11-13-25(31)32)34-16-14-24-19(2)35-26(30-24)21-8-6-5-7-9-21/h5-10,12,17H,3-4,11,13-16,18H2,1-2H3,(H,31,32)(H2,28,29,33).
What are the key properties of 3-[2-[(butylcarbamoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?
3-[2-[(butylcarbamoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 479.58 g/mol, XLogP of 4.89, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(butylcarbamoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 58979382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).