ethyl (2S)-5-[2-(methoxymethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C20H29NO7 — CID 10668397

IUPACethyl (2S)-5-[2-(methoxymethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCCOC(=O)[C@H](CCC(=O)c1ccccc1OCOC)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO7/c1-6-26-18(23)15(21-19(24)28-20(2,3)4)11-12-16(22)14-9-7-8-10-17(14)27-13-25-5/h7-10,15H,6,11-13H2,1-5H3,(H,21,24)/t15-/m0/s1
InChIKeyIYUUSVSAYZFUQQ-HNNXBMFYSA-N
MW395.45 g/mol
LogP3.09
Rot. Bonds10

About ethyl (2S)-5-[2-(methoxymethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

ethyl (2S)-5-[2-(methoxymethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 10668397) has the molecular formula C20H29NO7 and a molecular weight of 395.45 g/mol. Its IUPAC name is ethyl (2S)-5-[2-(methoxymethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl (2S)-5-[2-(methoxymethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID10668397
Molecular FormulaC20H29NO7
Molecular Weight395.45 g/mol
Exact Mass395.19
IUPAC Nameethyl (2S)-5-[2-(methoxymethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCCOC(=O)[C@H](CCC(=O)c1ccccc1OCOC)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO7/c1-6-26-18(23)15(21-19(24)28-20(2,3)4)11-12-16(22)14-9-7-8-10-17(14)27-13-25-5/h7-10,15H,6,11-13H2,1-5H3,(H,21,24)/t15-/m0/s1
InChIKeyIYUUSVSAYZFUQQ-HNNXBMFYSA-N
XLogP3.09
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10545741
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
ethyl (2S)-5-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 141145453
ethyl 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 175095640
ethyl (2S)-5-(2,4-dimethoxypyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10500981
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 76818520
ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3,4,5-trifluorophenyl)pentanoate
CID 67372607
ethyl 5-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 90247408
diethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanedioate
CID 175449754
methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166769777
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-phenylbutanoate
CID 101174763

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-5-[2-(methoxymethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of ethyl (2S)-5-[2-(methoxymethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 10668397) is ethyl (2S)-5-[2-(methoxymethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for ethyl (2S)-5-[2-(methoxymethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for ethyl (2S)-5-[2-(methoxymethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is CCOC(=O)[C@H](CCC(=O)c1ccccc1OCOC)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-5-[2-(methoxymethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is IYUUSVSAYZFUQQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29NO7/c1-6-26-18(23)15(21-19(24)28-20(2,3)4)11-12-16(22)14-9-7-8-10-17(14)27-13-25-5/h7-10,15H,6,11-13H2,1-5H3,(H,21,24)/t15-/m0/s1.
What are the key properties of ethyl (2S)-5-[2-(methoxymethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
ethyl (2S)-5-[2-(methoxymethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 395.45 g/mol, XLogP of 3.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5-[2-(methoxymethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 10668397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).