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

C11H19NO6 — CID 10999824

IUPACdimethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCOC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C11H19NO6/c1-11(2,3)18-10(15)12-7(9(14)17-5)6-8(13)16-4/h7H,6H2,1-5H3,(H,12,15)/t7-/m0/s1
InChIKeyDFXUYFITVOWQNH-ZETCQYMHSA-N
MW261.27 g/mol
LogP0.62
Rot. Bonds4

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

dimethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (PubChem CID 10999824) has the molecular formula C11H19NO6 and a molecular weight of 261.27 g/mol. Its IUPAC name is dimethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
PubChem CID10999824
Molecular FormulaC11H19NO6
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Namedimethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCOC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C11H19NO6/c1-11(2,3)18-10(15)12-7(9(14)17-5)6-8(13)16-4/h7H,6H2,1-5H3,(H,12,15)/t7-/m0/s1
InChIKeyDFXUYFITVOWQNH-ZETCQYMHSA-N
XLogP0.62
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 50.62
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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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The IUPAC name of dimethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (CID 10999824) is dimethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The InChIKey is DFXUYFITVOWQNH-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H19NO6/c1-11(2,3)18-10(15)12-7(9(14)17-5)6-8(13)16-4/h7H,6H2,1-5H3,(H,12,15)/t7-/m0/s1.
What are the key properties of dimethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
dimethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate has a molecular weight of 261.27 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is sourced from PubChem (CID 10999824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).