2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid

C28H29N3O4 — CID 58554141

IUPAC2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid
SMILESCOCc1cc(-c2cc(-c3ccc(C(C)NC(C)C(=O)O)nc3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C28H29N3O4/c1-17-7-5-6-8-23(17)24-11-9-20(13-22(24)16-34-4)27-14-26(31-35-27)21-10-12-25(29-15-21)18(2)30-19(3)28(32)33/h5-15,18-19,30H,16H2,1-4H3,(H,32,33)
InChIKeyVGTWITKXKWAZIP-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.65
Rot. Bonds9

About 2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid

2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid (PubChem CID 58554141) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid.

Molecular Properties

Compound Name2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid
PubChem CID58554141
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid
SMILESCOCc1cc(-c2cc(-c3ccc(C(C)NC(C)C(=O)O)nc3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C28H29N3O4/c1-17-7-5-6-8-23(17)24-11-9-20(13-22(24)16-34-4)27-14-26(31-35-27)21-10-12-25(29-15-21)18(2)30-19(3)28(32)33/h5-15,18-19,30H,16H2,1-4H3,(H,32,33)
InChIKeyVGTWITKXKWAZIP-UHFFFAOYSA-N
XLogP5.65
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid with MolForge

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Related Compounds

4-methyl-6-[5-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,2-oxazol-3-yl]pyridine-3-carbonitrile
CID 137351045
isoquinolin-6-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
CID 71458780
(3-{[6-(5-Methyl-3-phenyl-isoxazol-4-ylmethoxy)-pyridine-3-carbonyl]-amino}-piperidin-1-yl)-acetic acid
CID 57520097
(S)-2-{[6-(5-Methyl-3-phenyl-isoxazol-4-ylmethoxy)-pyridine-3-carbonyl]-amino}-3-phenyl-propionic acid methyl ester
CID 68444088
(S)-2-{[6-(5-Methyl-3-phenyl-isoxazol-4-ylmethoxy)-pyridine-3-carbonyl]-amino}-3-phenyl-propionic acid
CID 68444584
US10501449, Example 210-I
CID 137351017
US10723723, Example 140
CID 139388168
US10723723, Example 137
CID 139388198
2-[2-[[7-[2-(Aminomethyl)-4-pyridinyl]-3-methyl-1,2-benzoxazol-5-yl]methoxy]phenyl]acetic acid
CID 139561172
methyl 4-[(E,4R)-4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459599
Ethyl 2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetate
CID 50924568
2-[4-[5-[4-[1-(2-Fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetic acid
CID 50924569

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid?
The IUPAC name of 2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid (CID 58554141) is 2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid.
What is the SMILES notation for 2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid?
The canonical SMILES for 2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid is COCc1cc(-c2cc(-c3ccc(C(C)NC(C)C(=O)O)nc3)no2)ccc1-c1ccccc1C.
What is the InChIKey of 2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid?
The InChIKey is VGTWITKXKWAZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-17-7-5-6-8-23(17)24-11-9-20(13-22(24)16-34-4)27-14-26(31-35-27)21-10-12-25(29-15-21)18(2)30-19(3)28(32)33/h5-15,18-19,30H,16H2,1-4H3,(H,32,33).
What are the key properties of 2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid?
2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid has a molecular weight of 471.56 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid is sourced from PubChem (CID 58554141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).