ethyl 2-(2,3-diethoxy-3-oxopropoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C19H35NO8 — CID 54477505

IUPACethyl 2-(2,3-diethoxy-3-oxopropoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCOC(=O)C(CCCNC(=O)OC(C)(C)C)OCC(OCC)C(=O)OCC
InChIInChI=1S/C19H35NO8/c1-7-24-15(17(22)26-9-3)13-27-14(16(21)25-8-2)11-10-12-20-18(23)28-19(4,5)6/h14-15H,7-13H2,1-6H3,(H,20,23)
InChIKeyXMPWELYATXYJQF-UHFFFAOYSA-N
MW405.49 g/mol
LogP2.21
Rot. Bonds13

About ethyl 2-(2,3-diethoxy-3-oxopropoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

ethyl 2-(2,3-diethoxy-3-oxopropoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 54477505) has the molecular formula C19H35NO8 and a molecular weight of 405.49 g/mol. Its IUPAC name is ethyl 2-(2,3-diethoxy-3-oxopropoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Nameethyl 2-(2,3-diethoxy-3-oxopropoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID54477505
Molecular FormulaC19H35NO8
Molecular Weight405.49 g/mol
Exact Mass405.24
IUPAC Nameethyl 2-(2,3-diethoxy-3-oxopropoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCOC(=O)C(CCCNC(=O)OC(C)(C)C)OCC(OCC)C(=O)OCC
InChIInChI=1S/C19H35NO8/c1-7-24-15(17(22)26-9-3)13-27-14(16(21)25-8-2)11-10-12-20-18(23)28-19(4,5)6/h14-15H,7-13H2,1-6H3,(H,20,23)
InChIKeyXMPWELYATXYJQF-UHFFFAOYSA-N
XLogP2.21
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(4,4-diethoxybutyl)carbamate
CID 11196290
ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(propan-2-ylamino)pentanoate
CID 140629551
ethyl (2S)-2-hydroxy-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propanoate
CID 175475668
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-[(4S)-4-hydroxyhexyl]carbamate
CID 101456179
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
(2S)-2-(iodoamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 163663176
tert-butyl N-(4-dimethylsilyl-4-sulfanylbutyl)carbamate
CID 157236536
tert-butyl N-[(5R)-5-aminoheptyl]carbamate
CID 163765296
tert-butyl N-nonylcarbamate;ethane
CID 168941348
ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 165352188

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-diethoxy-3-oxopropoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of ethyl 2-(2,3-diethoxy-3-oxopropoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 54477505) is ethyl 2-(2,3-diethoxy-3-oxopropoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for ethyl 2-(2,3-diethoxy-3-oxopropoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for ethyl 2-(2,3-diethoxy-3-oxopropoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CCOC(=O)C(CCCNC(=O)OC(C)(C)C)OCC(OCC)C(=O)OCC.
What is the InChIKey of ethyl 2-(2,3-diethoxy-3-oxopropoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is XMPWELYATXYJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO8/c1-7-24-15(17(22)26-9-3)13-27-14(16(21)25-8-2)11-10-12-20-18(23)28-19(4,5)6/h14-15H,7-13H2,1-6H3,(H,20,23).
What are the key properties of ethyl 2-(2,3-diethoxy-3-oxopropoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
ethyl 2-(2,3-diethoxy-3-oxopropoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 405.49 g/mol, XLogP of 2.21, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-diethoxy-3-oxopropoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 54477505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).