2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(propoxyamino)but-2-enoic acid

C22H30N2O5 — CID 90998790

IUPAC2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(propoxyamino)but-2-enoic acid
SMILESCCCONC(C)=C(Cc1ccc(OCc2nc(C(C)C)oc2C)cc1)C(=O)O
InChIInChI=1S/C22H30N2O5/c1-6-11-28-24-15(4)19(22(25)26)12-17-7-9-18(10-8-17)27-13-20-16(5)29-21(23-20)14(2)3/h7-10,14,24H,6,11-13H2,1-5H3,(H,25,26)
InChIKeyPXVVSTHMYHGILR-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.52
Rot. Bonds11

About 2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(propoxyamino)but-2-enoic acid

2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(propoxyamino)but-2-enoic acid (PubChem CID 90998790) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(propoxyamino)but-2-enoic acid.

Molecular Properties

Compound Name2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(propoxyamino)but-2-enoic acid
PubChem CID90998790
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(propoxyamino)but-2-enoic acid
SMILESCCCONC(C)=C(Cc1ccc(OCc2nc(C(C)C)oc2C)cc1)C(=O)O
InChIInChI=1S/C22H30N2O5/c1-6-11-28-24-15(4)19(22(25)26)12-17-7-9-18(10-8-17)27-13-20-16(5)29-21(23-20)14(2)3/h7-10,14,24H,6,11-13H2,1-5H3,(H,25,26)
InChIKeyPXVVSTHMYHGILR-UHFFFAOYSA-N
XLogP4.52
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(ethoxyamino)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]but-2-enoate
CID 90967922
2-[[4-[2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-3-(methoxyamino)but-2-enoic acid
CID 91370500
(2Z)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-3-phenylpropanoic acid
CID 86589768
(2E)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]hexanoic acid
CID 11729518
(2E)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]propanoic acid
CID 10992528
ethyl (2R)-2-ethoxy-3-[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]propanoate
CID 10477742
methyl 2-hydroxy-2-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]acetate
CID 15280381
4-[5-methyl-4-[(4-methylphenoxy)methyl]-1,3-oxazol-2-yl]-N-propan-2-ylbenzamide
CID 20916648
1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]propan-2-one
CID 115495260
1-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]propan-2-one
CID 115495234
benzyl N-[(2S)-2-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl]carbamate
CID 68883788
methyl 2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 59948196

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(propoxyamino)but-2-enoic acid?
The IUPAC name of 2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(propoxyamino)but-2-enoic acid (CID 90998790) is 2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(propoxyamino)but-2-enoic acid.
What is the SMILES notation for 2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(propoxyamino)but-2-enoic acid?
The canonical SMILES for 2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(propoxyamino)but-2-enoic acid is CCCONC(C)=C(Cc1ccc(OCc2nc(C(C)C)oc2C)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(propoxyamino)but-2-enoic acid?
The InChIKey is PXVVSTHMYHGILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-6-11-28-24-15(4)19(22(25)26)12-17-7-9-18(10-8-17)27-13-20-16(5)29-21(23-20)14(2)3/h7-10,14,24H,6,11-13H2,1-5H3,(H,25,26).
What are the key properties of 2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(propoxyamino)but-2-enoic acid?
2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(propoxyamino)but-2-enoic acid has a molecular weight of 402.49 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(propoxyamino)but-2-enoic acid is sourced from PubChem (CID 90998790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).