diethyl 2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanedioate

C17H21NO8 — CID 3059726

IUPACdiethyl 2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanedioate
SMILESCCOC(=O)C(OC(=O)CNC(=O)OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C17H21NO8/c1-3-23-15(20)14(16(21)24-4-2)26-13(19)10-18-17(22)25-11-12-8-6-5-7-9-12/h5-9,14H,3-4,10-11H2,1-2H3,(H,18,22)
InChIKeyZUEFZHWKUGNUMX-UHFFFAOYSA-N
MW367.35 g/mol
LogP0.95
Rot. Bonds9

About diethyl 2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanedioate

diethyl 2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanedioate (PubChem CID 3059726) has the molecular formula C17H21NO8 and a molecular weight of 367.35 g/mol. Its IUPAC name is diethyl 2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanedioate
PubChem CID3059726
Molecular FormulaC17H21NO8
Molecular Weight367.35 g/mol
Exact Mass367.13
IUPAC Namediethyl 2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanedioate
SMILESCCOC(=O)C(OC(=O)CNC(=O)OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C17H21NO8/c1-3-23-15(20)14(16(21)24-4-2)26-13(19)10-18-17(22)25-11-12-8-6-5-7-9-12/h5-9,14H,3-4,10-11H2,1-2H3,(H,18,22)
InChIKeyZUEFZHWKUGNUMX-UHFFFAOYSA-N
XLogP0.95
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-hydroxypropyl 2-(phenylmethoxycarbonylamino)acetate
CID 151400994
diethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate
CID 10903835
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
2-methylnon-4-yn-3-yl 2-(phenylmethoxycarbonylamino)acetate
CID 102505804
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 139472317
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
benzyl N-[2-[tert-butyl(methyl)amino]-2-oxoethyl]carbamate
CID 176618117
methyl 2-[[2-[[2-[[2-(phenylmethoxycarbonylamino)ethanethioyl]amino]ethanethioyl]amino]ethanethioyl]amino]acetate
CID 102434309
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanedioate?
The IUPAC name of diethyl 2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanedioate (CID 3059726) is diethyl 2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanedioate.
What is the SMILES notation for diethyl 2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanedioate?
The canonical SMILES for diethyl 2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanedioate is CCOC(=O)C(OC(=O)CNC(=O)OCc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanedioate?
The InChIKey is ZUEFZHWKUGNUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO8/c1-3-23-15(20)14(16(21)24-4-2)26-13(19)10-18-17(22)25-11-12-8-6-5-7-9-12/h5-9,14H,3-4,10-11H2,1-2H3,(H,18,22).
What are the key properties of diethyl 2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanedioate?
diethyl 2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanedioate has a molecular weight of 367.35 g/mol, XLogP of 0.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanedioate is sourced from PubChem (CID 3059726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).