(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid

C10H17NO4 — CID 174639973

IUPAC(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid
SMILESC[C@@H](CC=NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H17NO4/c1-7(8(12)13)5-6-11-9(14)15-10(2,3)4/h6-7H,5H2,1-4H3,(H,12,13)/t7-/m0/s1
InChIKeyULJUFGCGZLXVEQ-ZETCQYMHSA-N
MW215.25 g/mol
LogP2.10
Rot. Bonds3

About (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid

(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid (PubChem CID 174639973) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid
PubChem CID174639973
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid
SMILESC[C@@H](CC=NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H17NO4/c1-7(8(12)13)5-6-11-9(14)15-10(2,3)4/h6-7H,5H2,1-4H3,(H,12,13)/t7-/m0/s1
InChIKeyULJUFGCGZLXVEQ-ZETCQYMHSA-N
XLogP2.10
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid?
The IUPAC name of (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid (CID 174639973) is (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid.
What is the SMILES notation for (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid?
The canonical SMILES for (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid is C[C@@H](CC=NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid?
The InChIKey is ULJUFGCGZLXVEQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17NO4/c1-7(8(12)13)5-6-11-9(14)15-10(2,3)4/h6-7H,5H2,1-4H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid?
(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid has a molecular weight of 215.25 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid is sourced from PubChem (CID 174639973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).