(2R)-2-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanedioic acid

C12H21NO6 — CID 150668829

IUPAC(2R)-2-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanedioic acid
SMILESCN(C)[C@](CCC(=O)O)(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO6/c1-11(2,3)19-10(18)12(9(16)17,13(4)5)7-6-8(14)15/h6-7H2,1-5H3,(H,14,15)(H,16,17)/t12-/m1/s1
InChIKeyJFLJXVDIEJAZCX-GFCCVEGCSA-N
MW275.30 g/mol
LogP0.58
Rot. Bonds6

About (2R)-2-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanedioic acid

(2R)-2-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanedioic acid (PubChem CID 150668829) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanedioic acid
PubChem CID150668829
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Name(2R)-2-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanedioic acid
SMILESCN(C)[C@](CCC(=O)O)(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO6/c1-11(2,3)19-10(18)12(9(16)17,13(4)5)7-6-8(14)15/h6-7H2,1-5H3,(H,14,15)(H,16,17)/t12-/m1/s1
InChIKeyJFLJXVDIEJAZCX-GFCCVEGCSA-N
XLogP0.58
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanedioic acid?
The IUPAC name of (2R)-2-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanedioic acid (CID 150668829) is (2R)-2-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanedioic acid.
What is the SMILES notation for (2R)-2-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanedioic acid?
The canonical SMILES for (2R)-2-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanedioic acid is CN(C)[C@](CCC(=O)O)(C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (2R)-2-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanedioic acid?
The InChIKey is JFLJXVDIEJAZCX-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H21NO6/c1-11(2,3)19-10(18)12(9(16)17,13(4)5)7-6-8(14)15/h6-7H2,1-5H3,(H,14,15)(H,16,17)/t12-/m1/s1.
What are the key properties of (2R)-2-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanedioic acid?
(2R)-2-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanedioic acid has a molecular weight of 275.30 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanedioic acid is sourced from PubChem (CID 150668829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).