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

C11H19NO4 — CID 22401194

IUPAC2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid
SMILESC=CCC(CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H19NO4/c1-5-6-8(9(13)14)7-12-10(15)16-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,12,15)(H,13,14)
InChIKeyKEMMBAWJCLAWOK-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.79
Rot. Bonds5

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

2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid (PubChem CID 22401194) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid.

Molecular Properties

Compound Name2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid
PubChem CID22401194
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid
SMILESC=CCC(CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H19NO4/c1-5-6-8(9(13)14)7-12-10(15)16-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,12,15)(H,13,14)
InChIKeyKEMMBAWJCLAWOK-UHFFFAOYSA-N
XLogP1.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid?
The IUPAC name of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid (CID 22401194) is 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid.
What is the SMILES notation for 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid?
The canonical SMILES for 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid is C=CCC(CNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid?
The InChIKey is KEMMBAWJCLAWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-5-6-8(9(13)14)7-12-10(15)16-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,12,15)(H,13,14).
What are the key properties of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid?
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid has a molecular weight of 229.28 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid is sourced from PubChem (CID 22401194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).