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

C24H32NO5PS — CID 131953667

IUPAC[(1R,3S)-1-amino-3-[(6R)-6-[(3-methoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCOc1cccc(SC[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)c1
InChIInChI=1S/C24H32NO5PS/c1-29-22-3-2-4-23(13-22)32-15-17-5-6-19-12-20(8-7-18(19)11-17)21-9-10-24(25,14-21)16-30-31(26,27)28/h2-4,7-8,12-13,17,21H,5-6,9-11,14-16,25H2,1H3,(H2,26,27,28)/t17-,21+,24-/m1/s1
InChIKeyLMYHLCLZWOIUDH-QATBIIFWSA-N
MW477.56 g/mol
LogP4.67
Rot. Bonds8

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

[(1R,3S)-1-amino-3-[(6R)-6-[(3-methoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (PubChem CID 131953667) has the molecular formula C24H32NO5PS and a molecular weight of 477.56 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-[(6R)-6-[(3-methoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-[(6R)-6-[(3-methoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
PubChem CID131953667
Molecular FormulaC24H32NO5PS
Molecular Weight477.56 g/mol
Exact Mass477.17
IUPAC Name[(1R,3S)-1-amino-3-[(6R)-6-[(3-methoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCOc1cccc(SC[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)c1
InChIInChI=1S/C24H32NO5PS/c1-29-22-3-2-4-23(13-22)32-15-17-5-6-19-12-20(8-7-18(19)11-17)21-9-10-24(25,14-21)16-30-31(26,27)28/h2-4,7-8,12-13,17,21H,5-6,9-11,14-16,25H2,1H3,(H2,26,27,28)/t17-,21+,24-/m1/s1
InChIKeyLMYHLCLZWOIUDH-QATBIIFWSA-N
XLogP4.67
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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,3S)-1-amino-3-[(6R)-6-[(3-methoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,3S)-1-amino-3-[(6R)-6-[(3-methoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (CID 131953667) is [(1R,3S)-1-amino-3-[(6R)-6-[(3-methoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,3S)-1-amino-3-[(6R)-6-[(3-methoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,3S)-1-amino-3-[(6R)-6-[(3-methoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is COc1cccc(SC[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)c1.
What is the InChIKey of [(1R,3S)-1-amino-3-[(6R)-6-[(3-methoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is LMYHLCLZWOIUDH-QATBIIFWSA-N. The full InChI is InChI=1S/C24H32NO5PS/c1-29-22-3-2-4-23(13-22)32-15-17-5-6-19-12-20(8-7-18(19)11-17)21-9-10-24(25,14-21)16-30-31(26,27)28/h2-4,7-8,12-13,17,21H,5-6,9-11,14-16,25H2,1H3,(H2,26,27,28)/t17-,21+,24-/m1/s1.
What are the key properties of [(1R,3S)-1-amino-3-[(6R)-6-[(3-methoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
[(1R,3S)-1-amino-3-[(6R)-6-[(3-methoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 477.56 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-amino-3-[(6R)-6-[(3-methoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 131953667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).