[(2S,3R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-4-fluoro-3-methoxybutan-2-yl] 2-aminoacetate

C18H33FNO13P — CID 144828973

IUPAC[(2S,3R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-4-fluoro-3-methoxybutan-2-yl] 2-aminoacetate
SMILESCO[C@](CF)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@H](C)OC(=O)CN
InChIInChI=1S/C18H33FNO13P/c1-12(2)31-16(22)26-10-29-34(24,30-11-27-17(23)32-13(3)4)28-9-18(8-19,25-6)14(5)33-15(21)7-20/h12-14H,7-11,20H2,1-6H3/t14-,18+/m0/s1
InChIKeyGENXQYICGBBRTH-KBXCAEBGSA-N
MW521.43 g/mol
LogP2.43
Rot. Bonds16

About [(2S,3R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-4-fluoro-3-methoxybutan-2-yl] 2-aminoacetate

[(2S,3R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-4-fluoro-3-methoxybutan-2-yl] 2-aminoacetate (PubChem CID 144828973) has the molecular formula C18H33FNO13P and a molecular weight of 521.43 g/mol. Its IUPAC name is [(2S,3R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-4-fluoro-3-methoxybutan-2-yl] 2-aminoacetate.

Molecular Properties

Compound Name[(2S,3R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-4-fluoro-3-methoxybutan-2-yl] 2-aminoacetate
PubChem CID144828973
Molecular FormulaC18H33FNO13P
Molecular Weight521.43 g/mol
Exact Mass521.17
IUPAC Name[(2S,3R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-4-fluoro-3-methoxybutan-2-yl] 2-aminoacetate
SMILESCO[C@](CF)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@H](C)OC(=O)CN
InChIInChI=1S/C18H33FNO13P/c1-12(2)31-16(22)26-10-29-34(24,30-11-27-17(23)32-13(3)4)28-9-18(8-19,25-6)14(5)33-15(21)7-20/h12-14H,7-11,20H2,1-6H3/t14-,18+/m0/s1
InChIKeyGENXQYICGBBRTH-KBXCAEBGSA-N
XLogP2.43
TPSA177.37 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 126723687
[[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-2-methoxypentoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane
CID 144766958
pentan-3-yloxymethyl propan-2-yl carbonate
CID 89141057
[methoxycarbonyloxymethoxy(propan-2-yloxy)phosphoryl]oxymethyl methyl carbonate
CID 122697840
methane;methoxymethyl propan-2-yl carbonate
CID 158647197
[ethoxy(ethyl)phosphoryl]oxymethyl propan-2-yl carbonate
CID 129169212
5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-difluoromethyl]-1H-indole-2-carboxylic acid
CID 58572882
propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate
CID 158282702
[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 123399851
propan-2-yloxycarbonyloxymethyl 2-amino-2-methylpropanoate;hydrochloride
CID 130300907
[2,2-dimethylpropanoyloxymethoxy(2,2-dimethylpropoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 139390399
propan-2-yloxycarbonyloxymethyl 2-[[iodo(methoxymethyl)phosphoryl]amino]-2-methylpropanoate
CID 130323906

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-4-fluoro-3-methoxybutan-2-yl] 2-aminoacetate?
The IUPAC name of [(2S,3R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-4-fluoro-3-methoxybutan-2-yl] 2-aminoacetate (CID 144828973) is [(2S,3R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-4-fluoro-3-methoxybutan-2-yl] 2-aminoacetate.
What is the SMILES notation for [(2S,3R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-4-fluoro-3-methoxybutan-2-yl] 2-aminoacetate?
The canonical SMILES for [(2S,3R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-4-fluoro-3-methoxybutan-2-yl] 2-aminoacetate is CO[C@](CF)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@H](C)OC(=O)CN.
What is the InChIKey of [(2S,3R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-4-fluoro-3-methoxybutan-2-yl] 2-aminoacetate?
The InChIKey is GENXQYICGBBRTH-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H33FNO13P/c1-12(2)31-16(22)26-10-29-34(24,30-11-27-17(23)32-13(3)4)28-9-18(8-19,25-6)14(5)33-15(21)7-20/h12-14H,7-11,20H2,1-6H3/t14-,18+/m0/s1.
What are the key properties of [(2S,3R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-4-fluoro-3-methoxybutan-2-yl] 2-aminoacetate?
[(2S,3R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-4-fluoro-3-methoxybutan-2-yl] 2-aminoacetate has a molecular weight of 521.43 g/mol, XLogP of 2.43, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-4-fluoro-3-methoxybutan-2-yl] 2-aminoacetate is sourced from PubChem (CID 144828973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).