ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate

C17H25NO4 — CID 121415297

IUPACethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
SMILESCCOC(=O)CCC(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H25NO4/c1-5-21-15(19)12-11-14(13-9-7-6-8-10-13)18-16(20)22-17(2,3)4/h6-10,14H,5,11-12H2,1-4H3,(H,18,20)
InChIKeyAYYSJWRLLGIPHD-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.60
Rot. Bonds6

About ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate

ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate (PubChem CID 121415297) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
PubChem CID121415297
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nameethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
SMILESCCOC(=O)CCC(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H25NO4/c1-5-21-15(19)12-11-14(13-9-7-6-8-10-13)18-16(20)22-17(2,3)4/h6-10,14H,5,11-12H2,1-4H3,(H,18,20)
InChIKeyAYYSJWRLLGIPHD-UHFFFAOYSA-N
XLogP3.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate
CID 14003425
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
ethyl 4-[1-[(2-methylpropan-2-yl)oxy]propa-1,2-dienylamino]-4-phenylbutanoate
CID 176531261
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
CID 91612546
ethyl 4-acetamido-4-phenylbutanoate
CID 132511328
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18614834
ethyl (3S)-3-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86587223
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoic acid
CID 123772508
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tritylsulfanylpentanoate
CID 140775252

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate?
The IUPAC name of ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate (CID 121415297) is ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate.
What is the SMILES notation for ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate?
The canonical SMILES for ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate is CCOC(=O)CCC(NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate?
The InChIKey is AYYSJWRLLGIPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-5-21-15(19)12-11-14(13-9-7-6-8-10-13)18-16(20)22-17(2,3)4/h6-10,14H,5,11-12H2,1-4H3,(H,18,20).
What are the key properties of ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate?
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate has a molecular weight of 307.39 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate is sourced from PubChem (CID 121415297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).