ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylethylamino)pentanoate

C21H32N2O5 — CID 175380231

IUPACethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylethylamino)pentanoate
SMILESCCOC(=O)C(CC(C)C(=O)NCCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O5/c1-6-27-19(25)17(23-20(26)28-21(3,4)5)14-15(2)18(24)22-13-12-16-10-8-7-9-11-16/h7-11,15,17H,6,12-14H2,1-5H3,(H,22,24)(H,23,26)
InChIKeyUIYXXGJAVFNWCK-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.83
Rot. Bonds9

About ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylethylamino)pentanoate

ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylethylamino)pentanoate (PubChem CID 175380231) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylethylamino)pentanoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylethylamino)pentanoate
PubChem CID175380231
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Nameethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylethylamino)pentanoate
SMILESCCOC(=O)C(CC(C)C(=O)NCCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O5/c1-6-27-19(25)17(23-20(26)28-21(3,4)5)14-15(2)18(24)22-13-12-16-10-8-7-9-11-16/h7-11,15,17H,6,12-14H2,1-5H3,(H,22,24)(H,23,26)
InChIKeyUIYXXGJAVFNWCK-UHFFFAOYSA-N
XLogP2.83
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylethylamino)pentanoate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-phenylbutanoate
CID 101174763
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 123530299
ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 56992389
2-methylbutan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 118638342
dimethyl-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium
CID 11092235
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
tert-butyl N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 14654683
dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium iodide
CID 10962050
4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 68994839

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylethylamino)pentanoate?
The IUPAC name of ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylethylamino)pentanoate (CID 175380231) is ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylethylamino)pentanoate.
What is the SMILES notation for ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylethylamino)pentanoate?
The canonical SMILES for ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylethylamino)pentanoate is CCOC(=O)C(CC(C)C(=O)NCCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylethylamino)pentanoate?
The InChIKey is UIYXXGJAVFNWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-6-27-19(25)17(23-20(26)28-21(3,4)5)14-15(2)18(24)22-13-12-16-10-8-7-9-11-16/h7-11,15,17H,6,12-14H2,1-5H3,(H,22,24)(H,23,26).
What are the key properties of ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylethylamino)pentanoate?
ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylethylamino)pentanoate has a molecular weight of 392.50 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylethylamino)pentanoate is sourced from PubChem (CID 175380231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).