diethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

C13H23NO7 — CID 59748397

IUPACdiethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCCOC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C13H23NO7/c1-6-19-10(16)8(9(15)11(17)20-7-2)14-12(18)21-13(3,4)5/h8-9,15H,6-7H2,1-5H3,(H,14,18)/t8-,9+/m1/s1
InChIKeyVZTHIICJZUVGAH-BDAKNGLRSA-N
MW305.33 g/mol
LogP0.37
Rot. Bonds6

About diethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

diethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (PubChem CID 59748397) has the molecular formula C13H23NO7 and a molecular weight of 305.33 g/mol. Its IUPAC name is diethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

Molecular Properties

Compound Namediethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
PubChem CID59748397
Molecular FormulaC13H23NO7
Molecular Weight305.33 g/mol
Exact Mass305.15
IUPAC Namediethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCCOC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C13H23NO7/c1-6-19-10(16)8(9(15)11(17)20-7-2)14-12(18)21-13(3,4)5/h8-9,15H,6-7H2,1-5H3,(H,14,18)/t8-,9+/m1/s1
InChIKeyVZTHIICJZUVGAH-BDAKNGLRSA-N
XLogP0.37
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 diethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The IUPAC name of diethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (CID 59748397) is diethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.
What is the SMILES notation for diethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The canonical SMILES for diethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is CCOC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The InChIKey is VZTHIICJZUVGAH-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H23NO7/c1-6-19-10(16)8(9(15)11(17)20-7-2)14-12(18)21-13(3,4)5/h8-9,15H,6-7H2,1-5H3,(H,14,18)/t8-,9+/m1/s1.
What are the key properties of diethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
diethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate has a molecular weight of 305.33 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is sourced from PubChem (CID 59748397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).