[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(3-methylphenoxy)butanoate

C21H25NO4 — CID 7167460

IUPAC[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(3-methylphenoxy)butanoate
SMILESCc1cccc(OCCCC(=O)OCC(=O)N[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C21H25NO4/c1-16-8-6-11-19(14-16)25-13-7-12-21(24)26-15-20(23)22-17(2)18-9-4-3-5-10-18/h3-6,8-11,14,17H,7,12-13,15H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyLFAITGPUBVUEEB-KRWDZBQOSA-N
MW355.43 g/mol
LogP3.57
Rot. Bonds9

About [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(3-methylphenoxy)butanoate

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(3-methylphenoxy)butanoate (PubChem CID 7167460) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(3-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(3-methylphenoxy)butanoate
PubChem CID7167460
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(3-methylphenoxy)butanoate
SMILESCc1cccc(OCCCC(=O)OCC(=O)N[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C21H25NO4/c1-16-8-6-11-19(14-16)25-13-7-12-21(24)26-15-20(23)22-17(2)18-9-4-3-5-10-18/h3-6,8-11,14,17H,7,12-13,15H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyLFAITGPUBVUEEB-KRWDZBQOSA-N
XLogP3.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3-methylphenoxy)butanoate
CID 7167462
3-(3-methylphenoxy)-N-(1-phenylethyl)propanamide
CID 43006794
2-(3-methylphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 879297
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-phenoxypropanoate
CID 9139913
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methoxyphenoxy)butanoate
CID 7147418
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(3-methylphenoxy)butanoate
CID 7148006
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148075
[2-(benzhydrylamino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853538
2-(3-methylphenoxy)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 99132930
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-(3-methylphenoxy)butanamide
CID 46469859
[2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147989
N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-methylphenoxy)propanamide
CID 2469859

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(3-methylphenoxy)butanoate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(3-methylphenoxy)butanoate (CID 7167460) is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(3-methylphenoxy)butanoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(3-methylphenoxy)butanoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(3-methylphenoxy)butanoate is Cc1cccc(OCCCC(=O)OCC(=O)N[C@@H](C)c2ccccc2)c1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(3-methylphenoxy)butanoate?
The InChIKey is LFAITGPUBVUEEB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25NO4/c1-16-8-6-11-19(14-16)25-13-7-12-21(24)26-15-20(23)22-17(2)18-9-4-3-5-10-18/h3-6,8-11,14,17H,7,12-13,15H2,1-2H3,(H,22,23)/t17-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(3-methylphenoxy)butanoate?
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(3-methylphenoxy)butanoate has a molecular weight of 355.43 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(3-methylphenoxy)butanoate is sourced from PubChem (CID 7167460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).