(1S,2R)-2-(3-carboxypropanoylamino)-1-phosphonocyclohex-3-ene-1-carboxylic acid

C11H16NO8P — CID 10958206

IUPAC(1S,2R)-2-(3-carboxypropanoylamino)-1-phosphonocyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)CCC(=O)N[C@@H]1C=CCC[C@]1(C(=O)O)P(=O)(O)O
InChIInChI=1S/C11H16NO8P/c13-8(4-5-9(14)15)12-7-3-1-2-6-11(7,10(16)17)21(18,19)20/h1,3,7H,2,4-6H2,(H,12,13)(H,14,15)(H,16,17)(H2,18,19,20)/t7-,11+/m1/s1
InChIKeyZDFMYBHXYBXGDC-HQJQHLMTSA-N
MW321.22 g/mol
LogP-0.31
Rot. Bonds6

About (1S,2R)-2-(3-carboxypropanoylamino)-1-phosphonocyclohex-3-ene-1-carboxylic acid

(1S,2R)-2-(3-carboxypropanoylamino)-1-phosphonocyclohex-3-ene-1-carboxylic acid (PubChem CID 10958206) has the molecular formula C11H16NO8P and a molecular weight of 321.22 g/mol. Its IUPAC name is (1S,2R)-2-(3-carboxypropanoylamino)-1-phosphonocyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R)-2-(3-carboxypropanoylamino)-1-phosphonocyclohex-3-ene-1-carboxylic acid
PubChem CID10958206
Molecular FormulaC11H16NO8P
Molecular Weight321.22 g/mol
Exact Mass321.06
IUPAC Name(1S,2R)-2-(3-carboxypropanoylamino)-1-phosphonocyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)CCC(=O)N[C@@H]1C=CCC[C@]1(C(=O)O)P(=O)(O)O
InChIInChI=1S/C11H16NO8P/c13-8(4-5-9(14)15)12-7-3-1-2-6-11(7,10(16)17)21(18,19)20/h1,3,7H,2,4-6H2,(H,12,13)(H,14,15)(H,16,17)(H2,18,19,20)/t7-,11+/m1/s1
InChIKeyZDFMYBHXYBXGDC-HQJQHLMTSA-N
XLogP-0.31
TPSA161.23 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 5-0.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R)-2-(3-carboxypropanoylamino)-1-phosphonocyclohex-3-ene-1-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 (1S,2R)-2-(3-carboxypropanoylamino)-1-phosphonocyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,2R)-2-(3-carboxypropanoylamino)-1-phosphonocyclohex-3-ene-1-carboxylic acid (CID 10958206) is (1S,2R)-2-(3-carboxypropanoylamino)-1-phosphonocyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,2R)-2-(3-carboxypropanoylamino)-1-phosphonocyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,2R)-2-(3-carboxypropanoylamino)-1-phosphonocyclohex-3-ene-1-carboxylic acid is O=C(O)CCC(=O)N[C@@H]1C=CCC[C@]1(C(=O)O)P(=O)(O)O.
What is the InChIKey of (1S,2R)-2-(3-carboxypropanoylamino)-1-phosphonocyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZDFMYBHXYBXGDC-HQJQHLMTSA-N. The full InChI is InChI=1S/C11H16NO8P/c13-8(4-5-9(14)15)12-7-3-1-2-6-11(7,10(16)17)21(18,19)20/h1,3,7H,2,4-6H2,(H,12,13)(H,14,15)(H,16,17)(H2,18,19,20)/t7-,11+/m1/s1.
What are the key properties of (1S,2R)-2-(3-carboxypropanoylamino)-1-phosphonocyclohex-3-ene-1-carboxylic acid?
(1S,2R)-2-(3-carboxypropanoylamino)-1-phosphonocyclohex-3-ene-1-carboxylic acid has a molecular weight of 321.22 g/mol, XLogP of -0.31, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-(3-carboxypropanoylamino)-1-phosphonocyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 10958206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).