2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C30H42NO8P — CID 177365017

IUPAC2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(C)O[C@@H](c2ccccc2)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1
InChIInChI=1S/C30H42NO8P/c1-7-22(8-2)19-34-28(32)21(3)31-40(33,39-24-17-13-10-14-18-24)35-20-30(6)27-26(36-29(4,5)38-27)25(37-30)23-15-11-9-12-16-23/h9-18,21-22,25-27H,7-8,19-20H2,1-6H3,(H,31,33)/t21-,25-,26-,27-,30+,40-/m0/s1
InChIKeyISMAIZIFDQAADF-FLHPAHHESA-N
MW575.64 g/mol
LogP6.20
Rot. Bonds13

About 2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 177365017) has the molecular formula C30H42NO8P and a molecular weight of 575.64 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID177365017
Molecular FormulaC30H42NO8P
Molecular Weight575.64 g/mol
Exact Mass575.26
IUPAC Name2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(C)O[C@@H](c2ccccc2)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1
InChIInChI=1S/C30H42NO8P/c1-7-22(8-2)19-34-28(32)21(3)31-40(33,39-24-17-13-10-14-18-24)35-20-30(6)27-26(36-29(4,5)38-27)25(37-30)23-15-11-9-12-16-23/h9-18,21-22,25-27H,7-8,19-20H2,1-6H3,(H,31,33)/t21-,25-,26-,27-,30+,40-/m0/s1
InChIKeyISMAIZIFDQAADF-FLHPAHHESA-N
XLogP6.20
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.64
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 177364826
2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-2-methyl-5-pyridin-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 177364823
2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 177364803
2-ethylbutyl (2S)-2-[[[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 145074482
2-ethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 121304098
2-ethylbutyl (2S)-2-[[[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 145387905
2-ethylbutyl (2S)-2-[[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156804294
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2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate
CID 170217626
2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate
CID 156835360
2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyl-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 139477361
2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156835900

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of 2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 177365017) is 2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for 2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(C)O[C@@H](c2ccccc2)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1.
What is the InChIKey of 2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is ISMAIZIFDQAADF-FLHPAHHESA-N. The full InChI is InChI=1S/C30H42NO8P/c1-7-22(8-2)19-34-28(32)21(3)31-40(33,39-24-17-13-10-14-18-24)35-20-30(6)27-26(36-29(4,5)38-27)25(37-30)23-15-11-9-12-16-23/h9-18,21-22,25-27H,7-8,19-20H2,1-6H3,(H,31,33)/t21-,25-,26-,27-,30+,40-/m0/s1.
What are the key properties of 2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 575.64 g/mol, XLogP of 6.20, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 177365017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).