cyclopentyl (2S)-2-[[1,3-dioxolan-2-ylmethoxy(naphthalen-1-yloxy)phosphoryl]amino]propanoate

C22H28NO7P — CID 130437776

IUPACcyclopentyl (2S)-2-[[1,3-dioxolan-2-ylmethoxy(naphthalen-1-yloxy)phosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(OCC1OCCO1)Oc1cccc2ccccc12)C(=O)OC1CCCC1
InChIInChI=1S/C22H28NO7P/c1-16(22(24)29-18-9-3-4-10-18)23-31(25,28-15-21-26-13-14-27-21)30-20-12-6-8-17-7-2-5-11-19(17)20/h2,5-8,11-12,16,18,21H,3-4,9-10,13-15H2,1H3,(H,23,25)/t16-,31?/m0/s1
InChIKeyWSYPTISDACBSGK-YDIHDLSKSA-N
MW449.44 g/mol
LogP4.18
Rot. Bonds9

About cyclopentyl (2S)-2-[[1,3-dioxolan-2-ylmethoxy(naphthalen-1-yloxy)phosphoryl]amino]propanoate

cyclopentyl (2S)-2-[[1,3-dioxolan-2-ylmethoxy(naphthalen-1-yloxy)phosphoryl]amino]propanoate (PubChem CID 130437776) has the molecular formula C22H28NO7P and a molecular weight of 449.44 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[1,3-dioxolan-2-ylmethoxy(naphthalen-1-yloxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-[[1,3-dioxolan-2-ylmethoxy(naphthalen-1-yloxy)phosphoryl]amino]propanoate
PubChem CID130437776
Molecular FormulaC22H28NO7P
Molecular Weight449.44 g/mol
Exact Mass449.16
IUPAC Namecyclopentyl (2S)-2-[[1,3-dioxolan-2-ylmethoxy(naphthalen-1-yloxy)phosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(OCC1OCCO1)Oc1cccc2ccccc12)C(=O)OC1CCCC1
InChIInChI=1S/C22H28NO7P/c1-16(22(24)29-18-9-3-4-10-18)23-31(25,28-15-21-26-13-14-27-21)30-20-12-6-8-17-7-2-5-11-19(17)20/h2,5-8,11-12,16,18,21H,3-4,9-10,13-15H2,1H3,(H,23,25)/t16-,31?/m0/s1
InChIKeyWSYPTISDACBSGK-YDIHDLSKSA-N
XLogP4.18
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 71600863
cyclohexyl 2-[[[4-(2-chloroethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 123602950
cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 90149809
cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 71565746
cyclohexyl (2S)-2-[[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 134150815
oxan-4-yl (2S)-2-[[[(3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 129151997
cyclopentyl (2S)-2-[[[(2R,3R,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 159235434
1-[(2R,3R,4R,5R)-3-(2-chloroethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;cyclopentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[naphthalen-1-yloxy(propan-2-yl)phosphoryl]amino]propanoate
CID 162021481
cyclohexyl (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]-3-phenylpropanoate
CID 139298603
benzyl (2S)-2-[[naphthalen-1-yloxy(phenoxy)phosphoryl]amino]propanoate
CID 146653962
cyclohexyl 2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]-2-phenylacetate
CID 87147629
cyclobutyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 25261881

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-[[1,3-dioxolan-2-ylmethoxy(naphthalen-1-yloxy)phosphoryl]amino]propanoate?
The IUPAC name of cyclopentyl (2S)-2-[[1,3-dioxolan-2-ylmethoxy(naphthalen-1-yloxy)phosphoryl]amino]propanoate (CID 130437776) is cyclopentyl (2S)-2-[[1,3-dioxolan-2-ylmethoxy(naphthalen-1-yloxy)phosphoryl]amino]propanoate.
What is the SMILES notation for cyclopentyl (2S)-2-[[1,3-dioxolan-2-ylmethoxy(naphthalen-1-yloxy)phosphoryl]amino]propanoate?
The canonical SMILES for cyclopentyl (2S)-2-[[1,3-dioxolan-2-ylmethoxy(naphthalen-1-yloxy)phosphoryl]amino]propanoate is C[C@H](NP(=O)(OCC1OCCO1)Oc1cccc2ccccc12)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (2S)-2-[[1,3-dioxolan-2-ylmethoxy(naphthalen-1-yloxy)phosphoryl]amino]propanoate?
The InChIKey is WSYPTISDACBSGK-YDIHDLSKSA-N. The full InChI is InChI=1S/C22H28NO7P/c1-16(22(24)29-18-9-3-4-10-18)23-31(25,28-15-21-26-13-14-27-21)30-20-12-6-8-17-7-2-5-11-19(17)20/h2,5-8,11-12,16,18,21H,3-4,9-10,13-15H2,1H3,(H,23,25)/t16-,31?/m0/s1.
What are the key properties of cyclopentyl (2S)-2-[[1,3-dioxolan-2-ylmethoxy(naphthalen-1-yloxy)phosphoryl]amino]propanoate?
cyclopentyl (2S)-2-[[1,3-dioxolan-2-ylmethoxy(naphthalen-1-yloxy)phosphoryl]amino]propanoate has a molecular weight of 449.44 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-[[1,3-dioxolan-2-ylmethoxy(naphthalen-1-yloxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 130437776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).