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

C10H17NO4 — CID 45092227

IUPAC(Z)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid
SMILESC/C(=C/CNC(=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/h5H,6H2,1-4H3,(H,11,14)(H,12,13)/b7-5-
InChIKeyISUPVRCFBGKBBI-ALCCZGGFSA-N
MW215.25 g/mol
LogP1.54
Rot. Bonds3

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

(Z)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid (PubChem CID 45092227) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is (Z)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid
PubChem CID45092227
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name(Z)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid
SMILESC/C(=C/CNC(=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/h5H,6H2,1-4H3,(H,11,14)(H,12,13)/b7-5-
InChIKeyISUPVRCFBGKBBI-ALCCZGGFSA-N
XLogP1.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.54
H-Bond Donors ≤ 52
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)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid?
The IUPAC name of (Z)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid (CID 45092227) is (Z)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid is C/C(=C/CNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (Z)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid?
The InChIKey is ISUPVRCFBGKBBI-ALCCZGGFSA-N. The full InChI is InChI=1S/C10H17NO4/c1-7(8(12)13)5-6-11-9(14)15-10(2,3)4/h5H,6H2,1-4H3,(H,11,14)(H,12,13)/b7-5-.
What are the key properties of (Z)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid?
(Z)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid has a molecular weight of 215.25 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid is sourced from PubChem (CID 45092227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).