cyclohexyl (2S)-2-[[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C25H34NO7P — CID 118727036

IUPACcyclohexyl (2S)-2-[[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(Oc1cccc2ccccc12)OC1C[C@H](CO)[C@@H](O)C1)C(=O)OC1CCCCC1
InChIInChI=1S/C25H34NO7P/c1-17(25(29)31-20-10-3-2-4-11-20)26-34(30,32-21-14-19(16-27)23(28)15-21)33-24-13-7-9-18-8-5-6-12-22(18)24/h5-9,12-13,17,19-21,23,27-28H,2-4,10-11,14-16H2,1H3,(H,26,30)/t17-,19+,21?,23-,34?/m0/s1
InChIKeyDKKYUOFNPCKNII-BGIOVXKWSA-N
MW491.52 g/mol
LogP4.33
Rot. Bonds9

About cyclohexyl (2S)-2-[[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

cyclohexyl (2S)-2-[[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 118727036) has the molecular formula C25H34NO7P and a molecular weight of 491.52 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namecyclohexyl (2S)-2-[[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
PubChem CID118727036
Molecular FormulaC25H34NO7P
Molecular Weight491.52 g/mol
Exact Mass491.21
IUPAC Namecyclohexyl (2S)-2-[[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(Oc1cccc2ccccc12)OC1C[C@H](CO)[C@@H](O)C1)C(=O)OC1CCCCC1
InChIInChI=1S/C25H34NO7P/c1-17(25(29)31-20-10-3-2-4-11-20)26-34(30,32-21-14-19(16-27)23(28)15-21)33-24-13-7-9-18-8-5-6-12-22(18)24/h5-9,12-13,17,19-21,23,27-28H,2-4,10-11,14-16H2,1H3,(H,26,30)/t17-,19+,21?,23-,34?/m0/s1
InChIKeyDKKYUOFNPCKNII-BGIOVXKWSA-N
XLogP4.33
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The IUPAC name of cyclohexyl (2S)-2-[[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 118727036) is cyclohexyl (2S)-2-[[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.
What is the SMILES notation for cyclohexyl (2S)-2-[[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The canonical SMILES for cyclohexyl (2S)-2-[[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(Oc1cccc2ccccc12)OC1C[C@H](CO)[C@@H](O)C1)C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl (2S)-2-[[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The InChIKey is DKKYUOFNPCKNII-BGIOVXKWSA-N. The full InChI is InChI=1S/C25H34NO7P/c1-17(25(29)31-20-10-3-2-4-11-20)26-34(30,32-21-14-19(16-27)23(28)15-21)33-24-13-7-9-18-8-5-6-12-22(18)24/h5-9,12-13,17,19-21,23,27-28H,2-4,10-11,14-16H2,1H3,(H,26,30)/t17-,19+,21?,23-,34?/m0/s1.
What are the key properties of cyclohexyl (2S)-2-[[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
cyclohexyl (2S)-2-[[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 491.52 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2S)-2-[[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 118727036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).