(2S)-2-amino-3-[hydroxy-[(2S,3S)-2-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid

C31H36NO11P — CID 118555082

IUPAC(2S)-2-amino-3-[hydroxy-[(2S,3S)-2-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid
SMILESN[C@@H](COP(=O)(O)O[C@H]1CCCO[C@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIInChI=1S/C31H36NO11P/c32-26(31(34)35)20-41-44(36,37)43-28-14-7-17-38-29(28)21-40-30(33)16-15-23-9-4-5-13-27(23)39-19-22-8-6-12-25(18-22)42-24-10-2-1-3-11-24/h1-6,8-13,18,26,28-29H,7,14-17,19-21,32H2,(H,34,35)(H,36,37)/t26-,28-,29-/m0/s1
InChIKeyBIGHQMOUQYMHQN-ZXRKZBAXSA-N
MW629.60 g/mol
LogP4.63
Rot. Bonds16

About (2S)-2-amino-3-[hydroxy-[(2S,3S)-2-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2S,3S)-2-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid (PubChem CID 118555082) has the molecular formula C31H36NO11P and a molecular weight of 629.60 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2S,3S)-2-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[hydroxy-[(2S,3S)-2-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid
PubChem CID118555082
Molecular FormulaC31H36NO11P
Molecular Weight629.60 g/mol
Exact Mass629.20
IUPAC Name(2S)-2-amino-3-[hydroxy-[(2S,3S)-2-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid
SMILESN[C@@H](COP(=O)(O)O[C@H]1CCCO[C@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIInChI=1S/C31H36NO11P/c32-26(31(34)35)20-41-44(36,37)43-28-14-7-17-38-29(28)21-40-30(33)16-15-23-9-4-5-13-27(23)39-19-22-8-6-12-25(18-22)42-24-10-2-1-3-11-24/h1-6,8-13,18,26,28-29H,7,14-17,19-21,32H2,(H,34,35)(H,36,37)/t26-,28-,29-/m0/s1
InChIKeyBIGHQMOUQYMHQN-ZXRKZBAXSA-N
XLogP4.63
TPSA173.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.60
LogP ≤ 54.63
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-[[(2R,3R)-3-[3-[2-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]propanoyloxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoic acid
CID 147903427
(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-[(3R,4R)-3-[3-(2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxyphosphoryl]oxypropanoic acid
CID 78319667
3-[2-[[3-(4-bromophenoxy)phenyl]methoxy]phenyl]propanoic acid
CID 118642235
(2S)-2-amino-3-[hydroxy-[[4-[3-(2-undecoxyphenyl)propanoyloxy]phenyl]methoxy]phosphoryl]oxypropanoic acid
CID 130236152
(2S)-2-amino-3-[3-[3-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenoxy]phenyl]propanoyloxy]propoxy-hydroxyphosphoryl]oxypropanoic acid
CID 170070585
3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid
CID 144989950
ethene;3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid
CID 144989949
(2S)-2-amino-3-[[(2R)-3-[3-(2-heptan-2-yloxyphenyl)propanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 71042485
2-amino-3-[2-(2-hydroxyethyl)phenoxy]propanoic acid
CID 107711556
4-O-(2-fluorophenyl) 1-O-[(3-phenoxyphenyl)methyl] butanedioate
CID 91728169
5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728129

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[hydroxy-[(2S,3S)-2-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2S,3S)-2-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid (CID 118555082) is (2S)-2-amino-3-[hydroxy-[(2S,3S)-2-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2S,3S)-2-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2S,3S)-2-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid is N[C@@H](COP(=O)(O)O[C@H]1CCCO[C@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2S,3S)-2-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid?
The InChIKey is BIGHQMOUQYMHQN-ZXRKZBAXSA-N. The full InChI is InChI=1S/C31H36NO11P/c32-26(31(34)35)20-41-44(36,37)43-28-14-7-17-38-29(28)21-40-30(33)16-15-23-9-4-5-13-27(23)39-19-22-8-6-12-25(18-22)42-24-10-2-1-3-11-24/h1-6,8-13,18,26,28-29H,7,14-17,19-21,32H2,(H,34,35)(H,36,37)/t26-,28-,29-/m0/s1.
What are the key properties of (2S)-2-amino-3-[hydroxy-[(2S,3S)-2-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid?
(2S)-2-amino-3-[hydroxy-[(2S,3S)-2-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid has a molecular weight of 629.60 g/mol, XLogP of 4.63, 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-[hydroxy-[(2S,3S)-2-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 118555082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).