[(1S,3S)-1-amino-3-[6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

C21H34NO5P — CID 138106694

IUPAC[(1S,3S)-1-amino-3-[6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCCOCCCC1CCc2cc([C@H]3CC[C@@](N)(COP(=O)(O)O)C3)ccc2C1
InChIInChI=1S/C21H34NO5P/c1-2-26-11-3-4-16-5-6-18-13-19(8-7-17(18)12-16)20-9-10-21(22,14-20)15-27-28(23,24)25/h7-8,13,16,20H,2-6,9-12,14-15,22H2,1H3,(H2,23,24,25)/t16?,20-,21-/m0/s1
InChIKeyVHKORLDZIRFKDI-ZMAUEPLISA-N
MW411.48 g/mol
LogP3.68
Rot. Bonds9

About [(1S,3S)-1-amino-3-[6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

[(1S,3S)-1-amino-3-[6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (PubChem CID 138106694) has the molecular formula C21H34NO5P and a molecular weight of 411.48 g/mol. Its IUPAC name is [(1S,3S)-1-amino-3-[6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1S,3S)-1-amino-3-[6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
PubChem CID138106694
Molecular FormulaC21H34NO5P
Molecular Weight411.48 g/mol
Exact Mass411.22
IUPAC Name[(1S,3S)-1-amino-3-[6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCCOCCCC1CCc2cc([C@H]3CC[C@@](N)(COP(=O)(O)O)C3)ccc2C1
InChIInChI=1S/C21H34NO5P/c1-2-26-11-3-4-16-5-6-18-13-19(8-7-17(18)12-16)20-9-10-21(22,14-20)15-27-28(23,24)25/h7-8,13,16,20H,2-6,9-12,14-15,22H2,1H3,(H2,23,24,25)/t16?,20-,21-/m0/s1
InChIKeyVHKORLDZIRFKDI-ZMAUEPLISA-N
XLogP3.68
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,3S)-1-amino-3-[6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate 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,3S)-1-amino-3-[6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1S,3S)-1-amino-3-[6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (CID 138106694) is [(1S,3S)-1-amino-3-[6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1S,3S)-1-amino-3-[6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1S,3S)-1-amino-3-[6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is CCOCCCC1CCc2cc([C@H]3CC[C@@](N)(COP(=O)(O)O)C3)ccc2C1.
What is the InChIKey of [(1S,3S)-1-amino-3-[6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is VHKORLDZIRFKDI-ZMAUEPLISA-N. The full InChI is InChI=1S/C21H34NO5P/c1-2-26-11-3-4-16-5-6-18-13-19(8-7-17(18)12-16)20-9-10-21(22,14-20)15-27-28(23,24)25/h7-8,13,16,20H,2-6,9-12,14-15,22H2,1H3,(H2,23,24,25)/t16?,20-,21-/m0/s1.
What are the key properties of [(1S,3S)-1-amino-3-[6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
[(1S,3S)-1-amino-3-[6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 411.48 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-1-amino-3-[6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 138106694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).