ethyl 5-(butoxycarbonylamino)-3-oxo-5-phenylpentanoate

C18H25NO5 — CID 69129442

IUPACethyl 5-(butoxycarbonylamino)-3-oxo-5-phenylpentanoate
SMILESCCCCOC(=O)NC(CC(=O)CC(=O)OCC)c1ccccc1
InChIInChI=1S/C18H25NO5/c1-3-5-11-24-18(22)19-16(14-9-7-6-8-10-14)12-15(20)13-17(21)23-4-2/h6-10,16H,3-5,11-13H2,1-2H3,(H,19,22)
InChIKeyASDOPZGXUHLPQE-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.17
Rot. Bonds10

About ethyl 5-(butoxycarbonylamino)-3-oxo-5-phenylpentanoate

ethyl 5-(butoxycarbonylamino)-3-oxo-5-phenylpentanoate (PubChem CID 69129442) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is ethyl 5-(butoxycarbonylamino)-3-oxo-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl 5-(butoxycarbonylamino)-3-oxo-5-phenylpentanoate
PubChem CID69129442
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Nameethyl 5-(butoxycarbonylamino)-3-oxo-5-phenylpentanoate
SMILESCCCCOC(=O)NC(CC(=O)CC(=O)OCC)c1ccccc1
InChIInChI=1S/C18H25NO5/c1-3-5-11-24-18(22)19-16(14-9-7-6-8-10-14)12-15(20)13-17(21)23-4-2/h6-10,16H,3-5,11-13H2,1-2H3,(H,19,22)
InChIKeyASDOPZGXUHLPQE-UHFFFAOYSA-N
XLogP3.17
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
CID 91612546
3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride
CID 174330958
butyl N-(1-phenylethyl)carbamate
CID 571821
ethyl N-[(1S)-3-oxo-1-phenyl-3-[[(1S)-1-phenylethyl]amino]propyl]carbamate
CID 126003498
ethyl (5R)-3-oxo-5-(phenylmethoxycarbonylamino)dodecanoate
CID 102081203
ethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 7023599
ethyl N-[(1R)-3-(2-methoxyethylamino)-3-oxo-1-phenylpropyl]carbamate
CID 126007455
3-(butoxycarbonylamino)-3-thiophen-3-ylpropanoic acid
CID 69466792
ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate
CID 102079264
methyl 3-(butoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87282650
butyl 3-(benzylamino)-3-phenylpropanoate
CID 69218913
ethyl N-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]carbamate
CID 86017823

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(butoxycarbonylamino)-3-oxo-5-phenylpentanoate?
The IUPAC name of ethyl 5-(butoxycarbonylamino)-3-oxo-5-phenylpentanoate (CID 69129442) is ethyl 5-(butoxycarbonylamino)-3-oxo-5-phenylpentanoate.
What is the SMILES notation for ethyl 5-(butoxycarbonylamino)-3-oxo-5-phenylpentanoate?
The canonical SMILES for ethyl 5-(butoxycarbonylamino)-3-oxo-5-phenylpentanoate is CCCCOC(=O)NC(CC(=O)CC(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl 5-(butoxycarbonylamino)-3-oxo-5-phenylpentanoate?
The InChIKey is ASDOPZGXUHLPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-3-5-11-24-18(22)19-16(14-9-7-6-8-10-14)12-15(20)13-17(21)23-4-2/h6-10,16H,3-5,11-13H2,1-2H3,(H,19,22).
What are the key properties of ethyl 5-(butoxycarbonylamino)-3-oxo-5-phenylpentanoate?
ethyl 5-(butoxycarbonylamino)-3-oxo-5-phenylpentanoate has a molecular weight of 335.40 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(butoxycarbonylamino)-3-oxo-5-phenylpentanoate is sourced from PubChem (CID 69129442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).