(Z)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid

C10H17NO4 — CID 126614840

IUPAC(Z)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid
SMILESCN(C/C=C\C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11(4)7-5-6-8(12)13/h5-6H,7H2,1-4H3,(H,12,13)/b6-5-
InChIKeyADKXBJLZVHXLBF-WAYWQWQTSA-N
MW215.25 g/mol
LogP1.49
Rot. Bonds3

About (Z)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid

(Z)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid (PubChem CID 126614840) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is (Z)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid
PubChem CID126614840
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name(Z)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid
SMILESCN(C/C=C\C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11(4)7-5-6-8(12)13/h5-6H,7H2,1-4H3,(H,12,13)/b6-5-
InChIKeyADKXBJLZVHXLBF-WAYWQWQTSA-N
XLogP1.49
TPSA66.84 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 ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid?
The IUPAC name of (Z)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid (CID 126614840) is (Z)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid.
What is the SMILES notation for (Z)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid?
The canonical SMILES for (Z)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid is CN(C/C=C\C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (Z)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid?
The InChIKey is ADKXBJLZVHXLBF-WAYWQWQTSA-N. The full InChI is InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11(4)7-5-6-8(12)13/h5-6H,7H2,1-4H3,(H,12,13)/b6-5-.
What are the key properties of (Z)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid?
(Z)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid has a molecular weight of 215.25 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid is sourced from PubChem (CID 126614840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).