(2R,4R)-2,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid

C13H23NO6 — CID 90096826

IUPAC(2R,4R)-2,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid
SMILESC[C@H](C[C@](C)(C(=O)O)N(C)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H23NO6/c1-8(9(15)16)7-13(5,10(17)18)14(6)11(19)20-12(2,3)4/h8H,7H2,1-6H3,(H,15,16)(H,17,18)/t8-,13-/m1/s1
InChIKeyZMJTZWXYRJIQGF-AMIZOPFISA-N
MW289.33 g/mol
LogP1.81
Rot. Bonds5

About (2R,4R)-2,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid

(2R,4R)-2,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid (PubChem CID 90096826) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2R,4R)-2,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2R,4R)-2,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid
PubChem CID90096826
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Name(2R,4R)-2,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid
SMILESC[C@H](C[C@](C)(C(=O)O)N(C)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H23NO6/c1-8(9(15)16)7-13(5,10(17)18)14(6)11(19)20-12(2,3)4/h8H,7H2,1-6H3,(H,15,16)(H,17,18)/t8-,13-/m1/s1
InChIKeyZMJTZWXYRJIQGF-AMIZOPFISA-N
XLogP1.81
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid?
The IUPAC name of (2R,4R)-2,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid (CID 90096826) is (2R,4R)-2,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2R,4R)-2,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid?
The canonical SMILES for (2R,4R)-2,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid is C[C@H](C[C@](C)(C(=O)O)N(C)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R,4R)-2,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid?
The InChIKey is ZMJTZWXYRJIQGF-AMIZOPFISA-N. The full InChI is InChI=1S/C13H23NO6/c1-8(9(15)16)7-13(5,10(17)18)14(6)11(19)20-12(2,3)4/h8H,7H2,1-6H3,(H,15,16)(H,17,18)/t8-,13-/m1/s1.
What are the key properties of (2R,4R)-2,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid?
(2R,4R)-2,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid has a molecular weight of 289.33 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid is sourced from PubChem (CID 90096826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).