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

C11H19NO4 — CID 18318394

IUPAC(E)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
SMILESCC(C)(/C=C/C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-10(2,3)16-9(15)12-11(4,5)7-6-8(13)14/h6-7H,1-5H3,(H,12,15)(H,13,14)/b7-6+
InChIKeySSLNQRXQTDSQHQ-VOTSOKGWSA-N
MW229.28 g/mol
LogP1.93
Rot. Bonds3

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

(E)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid (PubChem CID 18318394) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (E)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
PubChem CID18318394
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(E)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
SMILESCC(C)(/C=C/C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-10(2,3)16-9(15)12-11(4,5)7-6-8(13)14/h6-7H,1-5H3,(H,12,15)(H,13,14)/b7-6+
InChIKeySSLNQRXQTDSQHQ-VOTSOKGWSA-N
XLogP1.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.93
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 (E)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid?
The IUPAC name of (E)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid (CID 18318394) is (E)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid.
What is the SMILES notation for (E)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid?
The canonical SMILES for (E)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid is CC(C)(/C=C/C(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (E)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid?
The InChIKey is SSLNQRXQTDSQHQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H19NO4/c1-10(2,3)16-9(15)12-11(4,5)7-6-8(13)14/h6-7H,1-5H3,(H,12,15)(H,13,14)/b7-6+.
What are the key properties of (E)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid?
(E)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid has a molecular weight of 229.28 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid is sourced from PubChem (CID 18318394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).