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

C23H30NO4PS — CID 138106724

IUPAC[(1R,3R)-1-amino-3-[6-(phenylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESN[C@]1(COP(=O)(O)O)CC[C@@H](c2ccc3c(c2)CCC(CSc2ccccc2)C3)C1
InChIInChI=1S/C23H30NO4PS/c24-23(16-28-29(25,26)27)11-10-21(14-23)20-9-8-18-12-17(6-7-19(18)13-20)15-30-22-4-2-1-3-5-22/h1-5,8-9,13,17,21H,6-7,10-12,14-16,24H2,(H2,25,26,27)/t17?,21-,23-/m1/s1
InChIKeyMXKSDRXNOXZPDY-XQAYDEMESA-N
MW447.54 g/mol
LogP4.66
Rot. Bonds7

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

[(1R,3R)-1-amino-3-[6-(phenylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (PubChem CID 138106724) has the molecular formula C23H30NO4PS and a molecular weight of 447.54 g/mol. Its IUPAC name is [(1R,3R)-1-amino-3-[6-(phenylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,3R)-1-amino-3-[6-(phenylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
PubChem CID138106724
Molecular FormulaC23H30NO4PS
Molecular Weight447.54 g/mol
Exact Mass447.16
IUPAC Name[(1R,3R)-1-amino-3-[6-(phenylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESN[C@]1(COP(=O)(O)O)CC[C@@H](c2ccc3c(c2)CCC(CSc2ccccc2)C3)C1
InChIInChI=1S/C23H30NO4PS/c24-23(16-28-29(25,26)27)11-10-21(14-23)20-9-8-18-12-17(6-7-19(18)13-20)15-30-22-4-2-1-3-5-22/h1-5,8-9,13,17,21H,6-7,10-12,14-16,24H2,(H2,25,26,27)/t17?,21-,23-/m1/s1
InChIKeyMXKSDRXNOXZPDY-XQAYDEMESA-N
XLogP4.66
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-amino-3-[6-(phenylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,3R)-1-amino-3-[6-(phenylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (CID 138106724) is [(1R,3R)-1-amino-3-[6-(phenylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,3R)-1-amino-3-[6-(phenylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,3R)-1-amino-3-[6-(phenylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is N[C@]1(COP(=O)(O)O)CC[C@@H](c2ccc3c(c2)CCC(CSc2ccccc2)C3)C1.
What is the InChIKey of [(1R,3R)-1-amino-3-[6-(phenylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is MXKSDRXNOXZPDY-XQAYDEMESA-N. The full InChI is InChI=1S/C23H30NO4PS/c24-23(16-28-29(25,26)27)11-10-21(14-23)20-9-8-18-12-17(6-7-19(18)13-20)15-30-22-4-2-1-3-5-22/h1-5,8-9,13,17,21H,6-7,10-12,14-16,24H2,(H2,25,26,27)/t17?,21-,23-/m1/s1.
What are the key properties of [(1R,3R)-1-amino-3-[6-(phenylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
[(1R,3R)-1-amino-3-[6-(phenylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 447.54 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-1-amino-3-[6-(phenylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 138106724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).