2-[[(E)-but-2-enyl]-[2-(3-methoxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid;N-methylprop-2-en-1-imine

C22H27N3O5 — CID 143649882

IUPAC2-[[(E)-but-2-enyl]-[2-(3-methoxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid;N-methylprop-2-en-1-imine
SMILESC/C=C/CN(CC(=O)O)C(=O)c1oc(-c2cccc(OC)c2)nc1C.C=C/C=N/C
InChIInChI=1S/C18H20N2O5.C4H7N/c1-4-5-9-20(11-15(21)22)18(23)16-12(2)19-17(25-16)13-7-6-8-14(10-13)24-3;1-3-4-5-2/h4-8,10H,9,11H2,1-3H3,(H,21,22);3-4H,1H2,2H3/b2*5-4+
InChIKeyHKOMKMIMGJKALK-FLYFVYFHSA-N
MW413.47 g/mol
LogP3.63
Rot. Bonds8

About 2-[[(E)-but-2-enyl]-[2-(3-methoxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid;N-methylprop-2-en-1-imine

2-[[(E)-but-2-enyl]-[2-(3-methoxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid;N-methylprop-2-en-1-imine (PubChem CID 143649882) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[[(E)-but-2-enyl]-[2-(3-methoxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid;N-methylprop-2-en-1-imine.

Molecular Properties

Compound Name2-[[(E)-but-2-enyl]-[2-(3-methoxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid;N-methylprop-2-en-1-imine
PubChem CID143649882
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name2-[[(E)-but-2-enyl]-[2-(3-methoxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid;N-methylprop-2-en-1-imine
SMILESC/C=C/CN(CC(=O)O)C(=O)c1oc(-c2cccc(OC)c2)nc1C.C=C/C=N/C
InChIInChI=1S/C18H20N2O5.C4H7N/c1-4-5-9-20(11-15(21)22)18(23)16-12(2)19-17(25-16)13-7-6-8-14(10-13)24-3;1-3-4-5-2/h4-8,10H,9,11H2,1-3H3,(H,21,22);3-4H,1H2,2H3/b2*5-4+
InChIKeyHKOMKMIMGJKALK-FLYFVYFHSA-N
XLogP3.63
TPSA105.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Muraglitazar
CID 206044
Ethyl 4-{[({[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thio)acetyl]amino}piperidine-1-carboxylate
CID 3237206
Bms-687453
CID 16725047
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(3-methoxyphenyl)heptane
CID 16736437
(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid
CID 10346786
5-Methyl-2-phenyl-4-oxazoleacetic acid
CID 2775139
4-methyl-2-phenyl-1,3-oxazole-5-carboxylic Acid
CID 4176428
Peliglitazar
CID 6451147
N,4-dimethyl-2-phenyl-1,3-oxazole-5-carboxamide
CID 1484170
Bmy 42393
CID 131961
Unii-W6E59kdd9D
CID 9822722
2-((4-(2-(5-Methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)(benzyl)amino)acetic acid
CID 9825302

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-but-2-enyl]-[2-(3-methoxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid;N-methylprop-2-en-1-imine?
The IUPAC name of 2-[[(E)-but-2-enyl]-[2-(3-methoxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid;N-methylprop-2-en-1-imine (CID 143649882) is 2-[[(E)-but-2-enyl]-[2-(3-methoxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid;N-methylprop-2-en-1-imine.
What is the SMILES notation for 2-[[(E)-but-2-enyl]-[2-(3-methoxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid;N-methylprop-2-en-1-imine?
The canonical SMILES for 2-[[(E)-but-2-enyl]-[2-(3-methoxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid;N-methylprop-2-en-1-imine is C/C=C/CN(CC(=O)O)C(=O)c1oc(-c2cccc(OC)c2)nc1C.C=C/C=N/C.
What is the InChIKey of 2-[[(E)-but-2-enyl]-[2-(3-methoxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid;N-methylprop-2-en-1-imine?
The InChIKey is HKOMKMIMGJKALK-FLYFVYFHSA-N. The full InChI is InChI=1S/C18H20N2O5.C4H7N/c1-4-5-9-20(11-15(21)22)18(23)16-12(2)19-17(25-16)13-7-6-8-14(10-13)24-3;1-3-4-5-2/h4-8,10H,9,11H2,1-3H3,(H,21,22);3-4H,1H2,2H3/b2*5-4+.
What are the key properties of 2-[[(E)-but-2-enyl]-[2-(3-methoxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid;N-methylprop-2-en-1-imine?
2-[[(E)-but-2-enyl]-[2-(3-methoxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid;N-methylprop-2-en-1-imine has a molecular weight of 413.47 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-but-2-enyl]-[2-(3-methoxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid;N-methylprop-2-en-1-imine is sourced from PubChem (CID 143649882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).