(2S)-2-amino-3-[[(2R,3R)-3-[3-[2-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]propanoyloxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoic acid

C31H35FNO11P — CID 147903427

IUPAC(2S)-2-amino-3-[[(2R,3R)-3-[3-[2-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]propanoyloxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoic acid
SMILESN[C@@H](COP(=O)(O)OC[C@H]1OCCC[C@H]1OC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2F)c1)C(=O)O
InChIInChI=1S/C31H35FNO11P/c32-24-10-2-4-12-27(24)43-23-9-5-7-21(17-23)18-40-26-11-3-1-8-22(26)14-15-30(34)44-28-13-6-16-39-29(28)20-42-45(37,38)41-19-25(33)31(35)36/h1-5,7-12,17,25,28-29H,6,13-16,18-20,33H2,(H,35,36)(H,37,38)/t25-,28+,29+/m0/s1
InChIKeyIESLJCCEQYZFIT-RFYMFKDESA-N
MW647.59 g/mol
LogP4.77
Rot. Bonds16

About (2S)-2-amino-3-[[(2R,3R)-3-[3-[2-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]propanoyloxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R,3R)-3-[3-[2-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]propanoyloxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 147903427) has the molecular formula C31H35FNO11P and a molecular weight of 647.59 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R,3R)-3-[3-[2-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]propanoyloxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[(2R,3R)-3-[3-[2-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]propanoyloxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoic acid
PubChem CID147903427
Molecular FormulaC31H35FNO11P
Molecular Weight647.59 g/mol
Exact Mass647.19
IUPAC Name(2S)-2-amino-3-[[(2R,3R)-3-[3-[2-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]propanoyloxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoic acid
SMILESN[C@@H](COP(=O)(O)OC[C@H]1OCCC[C@H]1OC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2F)c1)C(=O)O
InChIInChI=1S/C31H35FNO11P/c32-24-10-2-4-12-27(24)43-23-9-5-7-21(17-23)18-40-26-11-3-1-8-22(26)14-15-30(34)44-28-13-6-16-39-29(28)20-42-45(37,38)41-19-25(33)31(35)36/h1-5,7-12,17,25,28-29H,6,13-16,18-20,33H2,(H,35,36)(H,37,38)/t25-,28+,29+/m0/s1
InChIKeyIESLJCCEQYZFIT-RFYMFKDESA-N
XLogP4.77
TPSA173.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.59
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[hydroxy-[(2S,3S)-2-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid
CID 118555082
(2S)-2-amino-3-[hydroxy-[(3R,4R)-3-[3-(2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxyphosphoryl]oxypropanoic acid
CID 78319667
(2S,3S)-2-amino-3-[hydroxy-[2-methoxy-1-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxy]pentan-3-yl]oxyphosphoryl]oxybutanoic acid
CID 144676897
(2S)-2-amino-3-[hydroxy-[[4-[3-(2-undecoxyphenyl)propanoyloxy]phenyl]methoxy]phosphoryl]oxypropanoic acid
CID 130236152
4-O-(2-fluorophenyl) 1-O-[(3-phenoxyphenyl)methyl] butanedioate
CID 91728169
2-[(2S)-1-[4-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218656
3-[2-[[3-(4-bromophenoxy)phenyl]methoxy]phenyl]propanoic acid
CID 118642235
N-(oxolan-2-ylmethyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 18168439
3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid
CID 144989950
2-amino-4-[[2-(4-chlorophenoxy)phenyl]methyl-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 155391074
potassium 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate
CID 24783691
ethene;3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid
CID 144989949

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[(2R,3R)-3-[3-[2-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]propanoyloxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-[[(2R,3R)-3-[3-[2-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]propanoyloxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoic acid (CID 147903427) is (2S)-2-amino-3-[[(2R,3R)-3-[3-[2-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]propanoyloxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[(2R,3R)-3-[3-[2-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]propanoyloxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[(2R,3R)-3-[3-[2-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]propanoyloxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoic acid is N[C@@H](COP(=O)(O)OC[C@H]1OCCC[C@H]1OC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2F)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[[(2R,3R)-3-[3-[2-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]propanoyloxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is IESLJCCEQYZFIT-RFYMFKDESA-N. The full InChI is InChI=1S/C31H35FNO11P/c32-24-10-2-4-12-27(24)43-23-9-5-7-21(17-23)18-40-26-11-3-1-8-22(26)14-15-30(34)44-28-13-6-16-39-29(28)20-42-45(37,38)41-19-25(33)31(35)36/h1-5,7-12,17,25,28-29H,6,13-16,18-20,33H2,(H,35,36)(H,37,38)/t25-,28+,29+/m0/s1.
What are the key properties of (2S)-2-amino-3-[[(2R,3R)-3-[3-[2-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]propanoyloxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoic acid?
(2S)-2-amino-3-[[(2R,3R)-3-[3-[2-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]propanoyloxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 647.59 g/mol, XLogP of 4.77, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[(2R,3R)-3-[3-[2-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]propanoyloxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 147903427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).