2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid

C10H17NO6 — CID 22451949

IUPAC2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid
SMILESCN(C(=O)OC(C)(C)C)C(CC(=O)O)C(=O)O
InChIInChI=1S/C10H17NO6/c1-10(2,3)17-9(16)11(4)6(8(14)15)5-7(12)13/h6H,5H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyBAPVEFMJOJIJGT-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.78
Rot. Bonds4

About 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid

2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid (PubChem CID 22451949) has the molecular formula C10H17NO6 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid
PubChem CID22451949
Molecular FormulaC10H17NO6
Molecular Weight247.25 g/mol
Exact Mass247.11
IUPAC Name2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid
SMILESCN(C(=O)OC(C)(C)C)C(CC(=O)O)C(=O)O
InChIInChI=1S/C10H17NO6/c1-10(2,3)17-9(16)11(4)6(8(14)15)5-7(12)13/h6H,5H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyBAPVEFMJOJIJGT-UHFFFAOYSA-N
XLogP0.78
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid?
The IUPAC name of 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid (CID 22451949) is 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid.
What is the SMILES notation for 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid?
The canonical SMILES for 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid is CN(C(=O)OC(C)(C)C)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid?
The InChIKey is BAPVEFMJOJIJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO6/c1-10(2,3)17-9(16)11(4)6(8(14)15)5-7(12)13/h6H,5H2,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid?
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid has a molecular weight of 247.25 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid is sourced from PubChem (CID 22451949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).