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

C20H32NO4PS — CID 131953642

IUPAC[(1R,3S)-1-amino-3-[(6S)-6-(propylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCCCSC[C@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
InChIInChI=1S/C20H32NO4PS/c1-2-9-27-13-15-3-4-17-11-18(6-5-16(17)10-15)19-7-8-20(21,12-19)14-25-26(22,23)24/h5-6,11,15,19H,2-4,7-10,12-14,21H2,1H3,(H2,22,23,24)/t15-,19-,20+/m0/s1
InChIKeyOMMSZTZBZYAWCH-RYGJVYDSSA-N
MW413.52 g/mol
LogP4.01
Rot. Bonds8

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

[(1R,3S)-1-amino-3-[(6S)-6-(propylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (PubChem CID 131953642) has the molecular formula C20H32NO4PS and a molecular weight of 413.52 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-[(6S)-6-(propylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-[(6S)-6-(propylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
PubChem CID131953642
Molecular FormulaC20H32NO4PS
Molecular Weight413.52 g/mol
Exact Mass413.18
IUPAC Name[(1R,3S)-1-amino-3-[(6S)-6-(propylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCCCSC[C@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
InChIInChI=1S/C20H32NO4PS/c1-2-9-27-13-15-3-4-17-11-18(6-5-16(17)10-15)19-7-8-20(21,12-19)14-25-26(22,23)24/h5-6,11,15,19H,2-4,7-10,12-14,21H2,1H3,(H2,22,23,24)/t15-,19-,20+/m0/s1
InChIKeyOMMSZTZBZYAWCH-RYGJVYDSSA-N
XLogP4.01
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.01
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'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-amino-3-[(6S)-6-(propylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,3S)-1-amino-3-[(6S)-6-(propylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (CID 131953642) is [(1R,3S)-1-amino-3-[(6S)-6-(propylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,3S)-1-amino-3-[(6S)-6-(propylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,3S)-1-amino-3-[(6S)-6-(propylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is CCCSC[C@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1.
What is the InChIKey of [(1R,3S)-1-amino-3-[(6S)-6-(propylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is OMMSZTZBZYAWCH-RYGJVYDSSA-N. The full InChI is InChI=1S/C20H32NO4PS/c1-2-9-27-13-15-3-4-17-11-18(6-5-16(17)10-15)19-7-8-20(21,12-19)14-25-26(22,23)24/h5-6,11,15,19H,2-4,7-10,12-14,21H2,1H3,(H2,22,23,24)/t15-,19-,20+/m0/s1.
What are the key properties of [(1R,3S)-1-amino-3-[(6S)-6-(propylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
[(1R,3S)-1-amino-3-[(6S)-6-(propylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 413.52 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-amino-3-[(6S)-6-(propylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 131953642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).