diethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

C13H23NO6 — CID 10957183

IUPACdiethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCCOC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C13H23NO6/c1-6-18-10(15)8-9(11(16)19-7-2)14-12(17)20-13(3,4)5/h9H,6-8H2,1-5H3,(H,14,17)/t9-/m0/s1
InChIKeyZKLVICYBRXLQIO-VIFPVBQESA-N
MW289.33 g/mol
LogP1.40
Rot. Bonds6

About diethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

diethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (PubChem CID 10957183) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is diethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
PubChem CID10957183
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Namediethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCCOC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C13H23NO6/c1-6-18-10(15)8-9(11(16)19-7-2)14-12(17)20-13(3,4)5/h9H,6-8H2,1-5H3,(H,14,17)/t9-/m0/s1
InChIKeyZKLVICYBRXLQIO-VIFPVBQESA-N
XLogP1.40
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(S)-Diethyl 2-acetamidosuccinate
CID 11806500
N-(tert-butoxycarbonyl)-L-aspartic acid
CID 99718
(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methoxy-4-oxobutanoic acid
CID 10977771
(S)-tert-Butyl 2-((tert-butoxycarbonyl)amino)-4-hydroxybutanoate
CID 11054918
tert-butyl N-[(3S)-2-oxooxolan-3-yl]carbamate
CID 688318
2-((tert-Butoxycarbonyl)amino)-4-methoxy-4-oxobutanoic acid
CID 4104742
2-(((Tert-butoxy)carbonyl)amino)-4-hydroxybutanoic acid
CID 4118627
(3S)-4-(tert-butoxy)-3-{[(tert-butoxy)carbonyl]amino}-4-oxobutanoic acid
CID 7010517
(3S)-3-(((tert-butoxy)carbonyl)amino)-4-methoxy-4-oxobutanoic acid
CID 11021202
(2S)-2-(((tert-butoxy)carbonyl)amino)-4-hydroxybutanoic acid
CID 13066457
4-(Tert-butoxy)-3-{[(tert-butoxy)carbonyl]amino}-4-oxobutanoic acid
CID 14037600
tert-butyl N-((3R)-2-oxooxolan-3-yl)carbamate
CID 688319

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The IUPAC name of diethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (CID 10957183) is diethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.
What is the SMILES notation for diethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The canonical SMILES for diethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is CCOC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The InChIKey is ZKLVICYBRXLQIO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H23NO6/c1-6-18-10(15)8-9(11(16)19-7-2)14-12(17)20-13(3,4)5/h9H,6-8H2,1-5H3,(H,14,17)/t9-/m0/s1.
What are the key properties of diethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
diethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate has a molecular weight of 289.33 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is sourced from PubChem (CID 10957183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).