3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid

C22H22N2O5 — CID 10862268

IUPAC3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCO[13c]1[13cH][13cH][13c](CC(C(N)=O)C(=O)O)[13cH][13cH]1
InChIInChI=1S/C22H22N2O5/c1-14-19(24-21(29-14)16-5-3-2-4-6-16)11-12-28-17-9-7-15(8-10-17)13-18(20(23)25)22(26)27/h2-10,18H,11-13H2,1H3,(H2,23,25)(H,26,27)/i7+1,8+1,9+1,10+1,15+1,17+1
InChIKeyZXILSYIHBWBPKO-VVUYSBFWSA-N
MW400.38 g/mol
LogP3.00
Rot. Bonds9

About 3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid

3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid (PubChem CID 10862268) has the molecular formula C22H22N2O5 and a molecular weight of 400.38 g/mol. Its IUPAC name is 3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid
PubChem CID10862268
Molecular FormulaC22H22N2O5
Molecular Weight400.38 g/mol
Exact Mass400.17
IUPAC Name3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCO[13c]1[13cH][13cH][13c](CC(C(N)=O)C(=O)O)[13cH][13cH]1
InChIInChI=1S/C22H22N2O5/c1-14-19(24-21(29-14)16-5-3-2-4-6-16)11-12-28-17-9-7-15(8-10-17)13-18(20(23)25)22(26)27/h2-10,18H,11-13H2,1H3,(H2,23,25)(H,26,27)/i7+1,8+1,9+1,10+1,15+1,17+1
InChIKeyZXILSYIHBWBPKO-VVUYSBFWSA-N
XLogP3.00
TPSA115.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid with MolForge

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Related Compounds

3-ethoxy-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoic acid
CID 10788402
dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate
CID 6918417
dipropan-2-yl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate
CID 22013863
methyl 2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 59948196
methyl (2S)-2-amino-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 10714801
ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 74368608
3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid
CID 74438331
ethyl (2S)-2-(ethylamino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate;hydrochloride
CID 139706678
(2R)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-pyridin-3-ylpropanoic acid
CID 59096884
ethyl 2-formamido-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 139706656
4-[2-[4-(chloromethyl)phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 11809594
methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70227408

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid?
The IUPAC name of 3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid (CID 10862268) is 3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid?
The canonical SMILES for 3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid is Cc1oc(-c2ccccc2)nc1CCO[13c]1[13cH][13cH][13c](CC(C(N)=O)C(=O)O)[13cH][13cH]1.
What is the InChIKey of 3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid?
The InChIKey is ZXILSYIHBWBPKO-VVUYSBFWSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-14-19(24-21(29-14)16-5-3-2-4-6-16)11-12-28-17-9-7-15(8-10-17)13-18(20(23)25)22(26)27/h2-10,18H,11-13H2,1H3,(H2,23,25)(H,26,27)/i7+1,8+1,9+1,10+1,15+1,17+1.
What are the key properties of 3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid?
3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid has a molecular weight of 400.38 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid is sourced from PubChem (CID 10862268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).