(Z,2S)-6-(ethylideneamino)-2-(methoxycarbonylamino)-4-methylidenehex-5-enoic acid

C11H16N2O4 — CID 90261722

IUPAC(Z,2S)-6-(ethylideneamino)-2-(methoxycarbonylamino)-4-methylidenehex-5-enoic acid
SMILESC=C(/C=C\N=C\C)C[C@H](NC(=O)OC)C(=O)O
InChIInChI=1S/C11H16N2O4/c1-4-12-6-5-8(2)7-9(10(14)15)13-11(16)17-3/h4-6,9H,2,7H2,1,3H3,(H,13,16)(H,14,15)/b6-5-,12-4+/t9-/m0/s1
InChIKeySWSNWGFIOMVMJU-SZFUUFCTSA-N
MW240.26 g/mol
LogP1.35
Rot. Bonds6

About (Z,2S)-6-(ethylideneamino)-2-(methoxycarbonylamino)-4-methylidenehex-5-enoic acid

(Z,2S)-6-(ethylideneamino)-2-(methoxycarbonylamino)-4-methylidenehex-5-enoic acid (PubChem CID 90261722) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is (Z,2S)-6-(ethylideneamino)-2-(methoxycarbonylamino)-4-methylidenehex-5-enoic acid.

Molecular Properties

Compound Name(Z,2S)-6-(ethylideneamino)-2-(methoxycarbonylamino)-4-methylidenehex-5-enoic acid
PubChem CID90261722
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name(Z,2S)-6-(ethylideneamino)-2-(methoxycarbonylamino)-4-methylidenehex-5-enoic acid
SMILESC=C(/C=C\N=C\C)C[C@H](NC(=O)OC)C(=O)O
InChIInChI=1S/C11H16N2O4/c1-4-12-6-5-8(2)7-9(10(14)15)13-11(16)17-3/h4-6,9H,2,7H2,1,3H3,(H,13,16)(H,14,15)/b6-5-,12-4+/t9-/m0/s1
InChIKeySWSNWGFIOMVMJU-SZFUUFCTSA-N
XLogP1.35
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,2S)-6-(ethylideneamino)-2-(methoxycarbonylamino)-4-methylidenehex-5-enoic acid?
The IUPAC name of (Z,2S)-6-(ethylideneamino)-2-(methoxycarbonylamino)-4-methylidenehex-5-enoic acid (CID 90261722) is (Z,2S)-6-(ethylideneamino)-2-(methoxycarbonylamino)-4-methylidenehex-5-enoic acid.
What is the SMILES notation for (Z,2S)-6-(ethylideneamino)-2-(methoxycarbonylamino)-4-methylidenehex-5-enoic acid?
The canonical SMILES for (Z,2S)-6-(ethylideneamino)-2-(methoxycarbonylamino)-4-methylidenehex-5-enoic acid is C=C(/C=C\N=C\C)C[C@H](NC(=O)OC)C(=O)O.
What is the InChIKey of (Z,2S)-6-(ethylideneamino)-2-(methoxycarbonylamino)-4-methylidenehex-5-enoic acid?
The InChIKey is SWSNWGFIOMVMJU-SZFUUFCTSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-4-12-6-5-8(2)7-9(10(14)15)13-11(16)17-3/h4-6,9H,2,7H2,1,3H3,(H,13,16)(H,14,15)/b6-5-,12-4+/t9-/m0/s1.
What are the key properties of (Z,2S)-6-(ethylideneamino)-2-(methoxycarbonylamino)-4-methylidenehex-5-enoic acid?
(Z,2S)-6-(ethylideneamino)-2-(methoxycarbonylamino)-4-methylidenehex-5-enoic acid has a molecular weight of 240.26 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-6-(ethylideneamino)-2-(methoxycarbonylamino)-4-methylidenehex-5-enoic acid is sourced from PubChem (CID 90261722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).