(2R,3S)-2-(carboxymethyl)-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynoxy]carbonyl-3-methylazetidine-2-carboxylic acid

C16H19NO6 — CID 155257616

IUPAC(2R,3S)-2-(carboxymethyl)-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynoxy]carbonyl-3-methylazetidine-2-carboxylic acid
SMILESC#C/C=C\C(=C/C)COC(=O)N1C[C@H](C)[C@]1(CC(=O)O)C(=O)O
InChIInChI=1S/C16H19NO6/c1-4-6-7-12(5-2)10-23-15(22)17-9-11(3)16(17,14(20)21)8-13(18)19/h1,5-7,11H,8-10H2,2-3H3,(H,18,19)(H,20,21)/b7-6-,12-5+/t11-,16+/m0/s1
InChIKeyTWZZMFXXMIEXRB-DCGRFHGGSA-N
MW321.33 g/mol
LogP1.51
Rot. Bonds6

About (2R,3S)-2-(carboxymethyl)-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynoxy]carbonyl-3-methylazetidine-2-carboxylic acid

(2R,3S)-2-(carboxymethyl)-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynoxy]carbonyl-3-methylazetidine-2-carboxylic acid (PubChem CID 155257616) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is (2R,3S)-2-(carboxymethyl)-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynoxy]carbonyl-3-methylazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-(carboxymethyl)-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynoxy]carbonyl-3-methylazetidine-2-carboxylic acid
PubChem CID155257616
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name(2R,3S)-2-(carboxymethyl)-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynoxy]carbonyl-3-methylazetidine-2-carboxylic acid
SMILESC#C/C=C\C(=C/C)COC(=O)N1C[C@H](C)[C@]1(CC(=O)O)C(=O)O
InChIInChI=1S/C16H19NO6/c1-4-6-7-12(5-2)10-23-15(22)17-9-11(3)16(17,14(20)21)8-13(18)19/h1,5-7,11H,8-10H2,2-3H3,(H,18,19)(H,20,21)/b7-6-,12-5+/t11-,16+/m0/s1
InChIKeyTWZZMFXXMIEXRB-DCGRFHGGSA-N
XLogP1.51
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3S)-2-(carboxymethyl)-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynoxy]carbonyl-3-methylazetidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(carboxymethyl)-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynoxy]carbonyl-3-methylazetidine-2-carboxylic acid?
The IUPAC name of (2R,3S)-2-(carboxymethyl)-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynoxy]carbonyl-3-methylazetidine-2-carboxylic acid (CID 155257616) is (2R,3S)-2-(carboxymethyl)-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynoxy]carbonyl-3-methylazetidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-2-(carboxymethyl)-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynoxy]carbonyl-3-methylazetidine-2-carboxylic acid?
The canonical SMILES for (2R,3S)-2-(carboxymethyl)-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynoxy]carbonyl-3-methylazetidine-2-carboxylic acid is C#C/C=C\C(=C/C)COC(=O)N1C[C@H](C)[C@]1(CC(=O)O)C(=O)O.
What is the InChIKey of (2R,3S)-2-(carboxymethyl)-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynoxy]carbonyl-3-methylazetidine-2-carboxylic acid?
The InChIKey is TWZZMFXXMIEXRB-DCGRFHGGSA-N. The full InChI is InChI=1S/C16H19NO6/c1-4-6-7-12(5-2)10-23-15(22)17-9-11(3)16(17,14(20)21)8-13(18)19/h1,5-7,11H,8-10H2,2-3H3,(H,18,19)(H,20,21)/b7-6-,12-5+/t11-,16+/m0/s1.
What are the key properties of (2R,3S)-2-(carboxymethyl)-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynoxy]carbonyl-3-methylazetidine-2-carboxylic acid?
(2R,3S)-2-(carboxymethyl)-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynoxy]carbonyl-3-methylazetidine-2-carboxylic acid has a molecular weight of 321.33 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(carboxymethyl)-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynoxy]carbonyl-3-methylazetidine-2-carboxylic acid is sourced from PubChem (CID 155257616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).