ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate

C18H25NO5 — CID 91612546

IUPACethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
SMILESCCOC(=O)CC(=O)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H25NO5/c1-5-23-16(21)12-14(20)11-15(13-9-7-6-8-10-13)19-17(22)24-18(2,3)4/h6-10,15H,5,11-12H2,1-4H3,(H,19,22)/t15-/m0/s1
InChIKeyAZWBEXMGYGCRHB-HNNXBMFYSA-N
MW335.40 g/mol
LogP3.16
Rot. Bonds7

About ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate

ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate (PubChem CID 91612546) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
PubChem CID91612546
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Nameethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
SMILESCCOC(=O)CC(=O)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H25NO5/c1-5-23-16(21)12-14(20)11-15(13-9-7-6-8-10-13)19-17(22)24-18(2,3)4/h6-10,15H,5,11-12H2,1-4H3,(H,19,22)/t15-/m0/s1
InChIKeyAZWBEXMGYGCRHB-HNNXBMFYSA-N
XLogP3.16
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
ethyl 5-(butoxycarbonylamino)-3-oxo-5-phenylpentanoate
CID 69129442
ethyl (3S)-3-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86587223
ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18614834
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate
CID 14003425
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
tert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate
CID 162418431
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
benzyl N-(phenylmethoxycarbonylamino)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 143223921
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 87297630
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]amino]butanoic acid
CID 107241106
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate?
The IUPAC name of ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate (CID 91612546) is ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate.
What is the SMILES notation for ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate?
The canonical SMILES for ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate is CCOC(=O)CC(=O)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate?
The InChIKey is AZWBEXMGYGCRHB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-5-23-16(21)12-14(20)11-15(13-9-7-6-8-10-13)19-17(22)24-18(2,3)4/h6-10,15H,5,11-12H2,1-4H3,(H,19,22)/t15-/m0/s1.
What are the key properties of ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate?
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate has a molecular weight of 335.40 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate is sourced from PubChem (CID 91612546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).