[(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-sulfanylcyclohexen-1-yl]phosphonic acid

C13H24NO4PS — CID 141315701

IUPAC[(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-sulfanylcyclohexen-1-yl]phosphonic acid
SMILESCC(=O)N[C@@H](CC(C)C)[C@H]1CC=C(P(=O)(O)O)C[C@H]1S
InChIInChI=1S/C13H24NO4PS/c1-8(2)6-12(14-9(3)15)11-5-4-10(7-13(11)20)19(16,17)18/h4,8,11-13,20H,5-7H2,1-3H3,(H,14,15)(H2,16,17,18)/t11-,12+,13-/m1/s1
InChIKeyIDQPEROUZOEGJS-FRRDWIJNSA-N
MW321.38 g/mol
LogP2.31
Rot. Bonds5

About [(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-sulfanylcyclohexen-1-yl]phosphonic acid

[(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-sulfanylcyclohexen-1-yl]phosphonic acid (PubChem CID 141315701) has the molecular formula C13H24NO4PS and a molecular weight of 321.38 g/mol. Its IUPAC name is [(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-sulfanylcyclohexen-1-yl]phosphonic acid.

Molecular Properties

Compound Name[(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-sulfanylcyclohexen-1-yl]phosphonic acid
PubChem CID141315701
Molecular FormulaC13H24NO4PS
Molecular Weight321.38 g/mol
Exact Mass321.12
IUPAC Name[(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-sulfanylcyclohexen-1-yl]phosphonic acid
SMILESCC(=O)N[C@@H](CC(C)C)[C@H]1CC=C(P(=O)(O)O)C[C@H]1S
InChIInChI=1S/C13H24NO4PS/c1-8(2)6-12(14-9(3)15)11-5-4-10(7-13(11)20)19(16,17)18/h4,8,11-13,20H,5-7H2,1-3H3,(H,14,15)(H2,16,17,18)/t11-,12+,13-/m1/s1
InChIKeyIDQPEROUZOEGJS-FRRDWIJNSA-N
XLogP2.31
TPSA86.63 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-sulfanylcyclohexen-1-yl]phosphonic 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 [(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-sulfanylcyclohexen-1-yl]phosphonic acid?
The IUPAC name of [(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-sulfanylcyclohexen-1-yl]phosphonic acid (CID 141315701) is [(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-sulfanylcyclohexen-1-yl]phosphonic acid.
What is the SMILES notation for [(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-sulfanylcyclohexen-1-yl]phosphonic acid?
The canonical SMILES for [(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-sulfanylcyclohexen-1-yl]phosphonic acid is CC(=O)N[C@@H](CC(C)C)[C@H]1CC=C(P(=O)(O)O)C[C@H]1S.
What is the InChIKey of [(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-sulfanylcyclohexen-1-yl]phosphonic acid?
The InChIKey is IDQPEROUZOEGJS-FRRDWIJNSA-N. The full InChI is InChI=1S/C13H24NO4PS/c1-8(2)6-12(14-9(3)15)11-5-4-10(7-13(11)20)19(16,17)18/h4,8,11-13,20H,5-7H2,1-3H3,(H,14,15)(H2,16,17,18)/t11-,12+,13-/m1/s1.
What are the key properties of [(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-sulfanylcyclohexen-1-yl]phosphonic acid?
[(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-sulfanylcyclohexen-1-yl]phosphonic acid has a molecular weight of 321.38 g/mol, XLogP of 2.31, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-sulfanylcyclohexen-1-yl]phosphonic acid is sourced from PubChem (CID 141315701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).