methyl (2S)-2-[[[(3S,4R,5R)-3-fluoro-4-phenylmethoxycarbonyloxy-5-(phenylmethoxycarbonyloxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate

C33H37FNO12P — CID 71602266

IUPACmethyl (2S)-2-[[[(3S,4R,5R)-3-fluoro-4-phenylmethoxycarbonyloxy-5-(phenylmethoxycarbonyloxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NP(=O)(Oc1ccccc1)OC1O[C@H](COC(=O)OCc2ccccc2)[C@@H](OC(=O)OCc2ccccc2)[C@@H]1F)C(C)C
InChIInChI=1S/C33H37FNO12P/c1-22(2)28(30(36)40-3)35-48(39,46-25-17-11-6-12-18-25)47-31-27(34)29(45-33(38)42-20-24-15-9-5-10-16-24)26(44-31)21-43-32(37)41-19-23-13-7-4-8-14-23/h4-18,22,26-29,31H,19-21H2,1-3H3,(H,35,39)/t26-,27+,28+,29-,31?,48?/m1/s1
InChIKeyDHASFUKTMWUQGE-OEAQGWQBSA-N
MW689.63 g/mol
LogP6.12
Rot. Bonds15

About methyl (2S)-2-[[[(3S,4R,5R)-3-fluoro-4-phenylmethoxycarbonyloxy-5-(phenylmethoxycarbonyloxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate

methyl (2S)-2-[[[(3S,4R,5R)-3-fluoro-4-phenylmethoxycarbonyloxy-5-(phenylmethoxycarbonyloxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate (PubChem CID 71602266) has the molecular formula C33H37FNO12P and a molecular weight of 689.63 g/mol. Its IUPAC name is methyl (2S)-2-[[[(3S,4R,5R)-3-fluoro-4-phenylmethoxycarbonyloxy-5-(phenylmethoxycarbonyloxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[(3S,4R,5R)-3-fluoro-4-phenylmethoxycarbonyloxy-5-(phenylmethoxycarbonyloxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate
PubChem CID71602266
Molecular FormulaC33H37FNO12P
Molecular Weight689.63 g/mol
Exact Mass689.20
IUPAC Namemethyl (2S)-2-[[[(3S,4R,5R)-3-fluoro-4-phenylmethoxycarbonyloxy-5-(phenylmethoxycarbonyloxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NP(=O)(Oc1ccccc1)OC1O[C@H](COC(=O)OCc2ccccc2)[C@@H](OC(=O)OCc2ccccc2)[C@@H]1F)C(C)C
InChIInChI=1S/C33H37FNO12P/c1-22(2)28(30(36)40-3)35-48(39,46-25-17-11-6-12-18-25)47-31-27(34)29(45-33(38)42-20-24-15-9-5-10-16-24)26(44-31)21-43-32(37)41-19-23-13-7-4-8-14-23/h4-18,22,26-29,31H,19-21H2,1-3H3,(H,35,39)/t26-,27+,28+,29-,31?,48?/m1/s1
InChIKeyDHASFUKTMWUQGE-OEAQGWQBSA-N
XLogP6.12
TPSA154.15 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.63
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[[(3S,4R,5R)-3-fluoro-4-phenylmethoxycarbonyloxy-5-(phenylmethoxycarbonyloxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(3S,4R,5R)-3-fluoro-4-phenylmethoxycarbonyloxy-5-(phenylmethoxycarbonyloxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[[(3S,4R,5R)-3-fluoro-4-phenylmethoxycarbonyloxy-5-(phenylmethoxycarbonyloxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate (CID 71602266) is methyl (2S)-2-[[[(3S,4R,5R)-3-fluoro-4-phenylmethoxycarbonyloxy-5-(phenylmethoxycarbonyloxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[[(3S,4R,5R)-3-fluoro-4-phenylmethoxycarbonyloxy-5-(phenylmethoxycarbonyloxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[[(3S,4R,5R)-3-fluoro-4-phenylmethoxycarbonyloxy-5-(phenylmethoxycarbonyloxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate is COC(=O)[C@@H](NP(=O)(Oc1ccccc1)OC1O[C@H](COC(=O)OCc2ccccc2)[C@@H](OC(=O)OCc2ccccc2)[C@@H]1F)C(C)C.
What is the InChIKey of methyl (2S)-2-[[[(3S,4R,5R)-3-fluoro-4-phenylmethoxycarbonyloxy-5-(phenylmethoxycarbonyloxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate?
The InChIKey is DHASFUKTMWUQGE-OEAQGWQBSA-N. The full InChI is InChI=1S/C33H37FNO12P/c1-22(2)28(30(36)40-3)35-48(39,46-25-17-11-6-12-18-25)47-31-27(34)29(45-33(38)42-20-24-15-9-5-10-16-24)26(44-31)21-43-32(37)41-19-23-13-7-4-8-14-23/h4-18,22,26-29,31H,19-21H2,1-3H3,(H,35,39)/t26-,27+,28+,29-,31?,48?/m1/s1.
What are the key properties of methyl (2S)-2-[[[(3S,4R,5R)-3-fluoro-4-phenylmethoxycarbonyloxy-5-(phenylmethoxycarbonyloxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate?
methyl (2S)-2-[[[(3S,4R,5R)-3-fluoro-4-phenylmethoxycarbonyloxy-5-(phenylmethoxycarbonyloxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate has a molecular weight of 689.63 g/mol, XLogP of 6.12, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[(3S,4R,5R)-3-fluoro-4-phenylmethoxycarbonyloxy-5-(phenylmethoxycarbonyloxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate is sourced from PubChem (CID 71602266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).