ethyl (2S)-5-(2,4-dimethoxypyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C18H27N3O7 — CID 10500981

IUPACethyl (2S)-5-(2,4-dimethoxypyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCCOC(=O)[C@H](CCC(=O)c1cnc(OC)nc1OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O7/c1-7-27-15(23)12(20-17(24)28-18(2,3)4)8-9-13(22)11-10-19-16(26-6)21-14(11)25-5/h10,12H,7-9H2,1-6H3,(H,20,24)/t12-/m0/s1
InChIKeyIMQQWEVLAXJKBL-LBPRGKRZSA-N
MW397.43 g/mol
LogP1.91
Rot. Bonds9

About ethyl (2S)-5-(2,4-dimethoxypyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

ethyl (2S)-5-(2,4-dimethoxypyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 10500981) has the molecular formula C18H27N3O7 and a molecular weight of 397.43 g/mol. Its IUPAC name is ethyl (2S)-5-(2,4-dimethoxypyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl (2S)-5-(2,4-dimethoxypyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID10500981
Molecular FormulaC18H27N3O7
Molecular Weight397.43 g/mol
Exact Mass397.18
IUPAC Nameethyl (2S)-5-(2,4-dimethoxypyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCCOC(=O)[C@H](CCC(=O)c1cnc(OC)nc1OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O7/c1-7-27-15(23)12(20-17(24)28-18(2,3)4)8-9-13(22)11-10-19-16(26-6)21-14(11)25-5/h10,12H,7-9H2,1-6H3,(H,20,24)/t12-/m0/s1
InChIKeyIMQQWEVLAXJKBL-LBPRGKRZSA-N
XLogP1.91
TPSA125.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl (2S)-5-(2,4-dimethoxypyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate with MolForge

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Related Compounds

ethyl (2S)-5-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 141145453
ethyl (2R)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10545741
ethyl (2S)-5-[2-(methoxymethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10668397
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
ethyl 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 175095640
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
methyl (2S)-3-(2-methoxypyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 163921258
ethyl 5-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 90247408
methyl (2S)-5-(6-methoxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 176858041
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
ethyl (2S)-4-[(3S)-4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 27282191

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-5-(2,4-dimethoxypyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of ethyl (2S)-5-(2,4-dimethoxypyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 10500981) is ethyl (2S)-5-(2,4-dimethoxypyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for ethyl (2S)-5-(2,4-dimethoxypyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for ethyl (2S)-5-(2,4-dimethoxypyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is CCOC(=O)[C@H](CCC(=O)c1cnc(OC)nc1OC)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-5-(2,4-dimethoxypyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is IMQQWEVLAXJKBL-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H27N3O7/c1-7-27-15(23)12(20-17(24)28-18(2,3)4)8-9-13(22)11-10-19-16(26-6)21-14(11)25-5/h10,12H,7-9H2,1-6H3,(H,20,24)/t12-/m0/s1.
What are the key properties of ethyl (2S)-5-(2,4-dimethoxypyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
ethyl (2S)-5-(2,4-dimethoxypyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 397.43 g/mol, XLogP of 1.91, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5-(2,4-dimethoxypyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 10500981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).