(E)-3-butoxycarbonyl-5-(ethylidenecarbamoylamino)pent-2-enoic acid

C13H20N2O5 — CID 141109878

IUPAC(E)-3-butoxycarbonyl-5-(ethylidenecarbamoylamino)pent-2-enoic acid
SMILESCC=NC(=O)NCC/C(=C\C(=O)O)C(=O)OCCCC
InChIInChI=1S/C13H20N2O5/c1-3-5-8-20-12(18)10(9-11(16)17)6-7-15-13(19)14-4-2/h4,9H,3,5-8H2,1-2H3,(H,15,19)(H,16,17)/b10-9+,14-4?
InChIKeyBQCVBLOEUNJCSQ-SYXCPTMZSA-N
MW284.31 g/mol
LogP1.53
Rot. Bonds8

About (E)-3-butoxycarbonyl-5-(ethylidenecarbamoylamino)pent-2-enoic acid

(E)-3-butoxycarbonyl-5-(ethylidenecarbamoylamino)pent-2-enoic acid (PubChem CID 141109878) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is (E)-3-butoxycarbonyl-5-(ethylidenecarbamoylamino)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-butoxycarbonyl-5-(ethylidenecarbamoylamino)pent-2-enoic acid
PubChem CID141109878
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name(E)-3-butoxycarbonyl-5-(ethylidenecarbamoylamino)pent-2-enoic acid
SMILESCC=NC(=O)NCC/C(=C\C(=O)O)C(=O)OCCCC
InChIInChI=1S/C13H20N2O5/c1-3-5-8-20-12(18)10(9-11(16)17)6-7-15-13(19)14-4-2/h4,9H,3,5-8H2,1-2H3,(H,15,19)(H,16,17)/b10-9+,14-4?
InChIKeyBQCVBLOEUNJCSQ-SYXCPTMZSA-N
XLogP1.53
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (E)-3-butoxycarbonyl-5-(ethylidenecarbamoylamino)pent-2-enoic acid?
The IUPAC name of (E)-3-butoxycarbonyl-5-(ethylidenecarbamoylamino)pent-2-enoic acid (CID 141109878) is (E)-3-butoxycarbonyl-5-(ethylidenecarbamoylamino)pent-2-enoic acid.
What is the SMILES notation for (E)-3-butoxycarbonyl-5-(ethylidenecarbamoylamino)pent-2-enoic acid?
The canonical SMILES for (E)-3-butoxycarbonyl-5-(ethylidenecarbamoylamino)pent-2-enoic acid is CC=NC(=O)NCC/C(=C\C(=O)O)C(=O)OCCCC.
What is the InChIKey of (E)-3-butoxycarbonyl-5-(ethylidenecarbamoylamino)pent-2-enoic acid?
The InChIKey is BQCVBLOEUNJCSQ-SYXCPTMZSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-3-5-8-20-12(18)10(9-11(16)17)6-7-15-13(19)14-4-2/h4,9H,3,5-8H2,1-2H3,(H,15,19)(H,16,17)/b10-9+,14-4?.
What are the key properties of (E)-3-butoxycarbonyl-5-(ethylidenecarbamoylamino)pent-2-enoic acid?
(E)-3-butoxycarbonyl-5-(ethylidenecarbamoylamino)pent-2-enoic acid has a molecular weight of 284.31 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-butoxycarbonyl-5-(ethylidenecarbamoylamino)pent-2-enoic acid is sourced from PubChem (CID 141109878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).