(2S,3S)-2-amino-3-[hydroxy-[2-methoxy-1-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxy]pentan-3-yl]oxyphosphoryl]oxybutanoic acid

C32H40NO11P — CID 144676897

IUPAC(2S,3S)-2-amino-3-[hydroxy-[2-methoxy-1-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxy]pentan-3-yl]oxyphosphoryl]oxybutanoic acid
SMILESCCC(OP(=O)(O)O[C@@H](C)[C@H](N)C(=O)O)C(COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)OC
InChIInChI=1S/C32H40NO11P/c1-4-27(44-45(37,38)43-22(2)31(33)32(35)36)29(39-3)21-41-30(34)18-17-24-12-8-9-16-28(24)40-20-23-11-10-15-26(19-23)42-25-13-6-5-7-14-25/h5-16,19,22,27,29,31H,4,17-18,20-21,33H2,1-3H3,(H,35,36)(H,37,38)/t22-,27?,29?,31-/m0/s1
InChIKeyROLOQGQURSUXQH-BUMDFVPUSA-N
MW645.64 g/mol
LogP5.26
Rot. Bonds19

About (2S,3S)-2-amino-3-[hydroxy-[2-methoxy-1-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxy]pentan-3-yl]oxyphosphoryl]oxybutanoic acid

(2S,3S)-2-amino-3-[hydroxy-[2-methoxy-1-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxy]pentan-3-yl]oxyphosphoryl]oxybutanoic acid (PubChem CID 144676897) has the molecular formula C32H40NO11P and a molecular weight of 645.64 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-[hydroxy-[2-methoxy-1-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxy]pentan-3-yl]oxyphosphoryl]oxybutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-[hydroxy-[2-methoxy-1-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxy]pentan-3-yl]oxyphosphoryl]oxybutanoic acid
PubChem CID144676897
Molecular FormulaC32H40NO11P
Molecular Weight645.64 g/mol
Exact Mass645.23
IUPAC Name(2S,3S)-2-amino-3-[hydroxy-[2-methoxy-1-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxy]pentan-3-yl]oxyphosphoryl]oxybutanoic acid
SMILESCCC(OP(=O)(O)O[C@@H](C)[C@H](N)C(=O)O)C(COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)OC
InChIInChI=1S/C32H40NO11P/c1-4-27(44-45(37,38)43-22(2)31(33)32(35)36)29(39-3)21-41-30(34)18-17-24-12-8-9-16-28(24)40-20-23-11-10-15-26(19-23)42-25-13-6-5-7-14-25/h5-16,19,22,27,29,31H,4,17-18,20-21,33H2,1-3H3,(H,35,36)(H,37,38)/t22-,27?,29?,31-/m0/s1
InChIKeyROLOQGQURSUXQH-BUMDFVPUSA-N
XLogP5.26
TPSA173.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.64
LogP ≤ 55.26
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

3-[hydroxy-[1-[3-(2-hydroxyphenyl)propanoyloxy]-2-methoxypentan-3-yl]oxyphosphoryl]oxypropanoic acid
CID 144676906
(2S)-2-amino-3-[hydroxy-[(2S,3S)-2-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid
CID 118555082
3-[2-[[3-(4-bromophenoxy)phenyl]methoxy]phenyl]propanoic acid
CID 118642235
(3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate
CID 158335765
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
5-O-(2-methylpentan-3-yl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728355
5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728129
(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
ethyl 3-[3-fluoro-4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoate
CID 23136301
4-O-(2-fluorophenyl) 1-O-[(3-phenoxyphenyl)methyl] butanedioate
CID 91728169
(2S)-2-amino-3-[hydroxy-[[4-[3-(2-undecoxyphenyl)propanoyloxy]phenyl]methoxy]phosphoryl]oxypropanoic acid
CID 130236152

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-[hydroxy-[2-methoxy-1-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxy]pentan-3-yl]oxyphosphoryl]oxybutanoic acid?
The IUPAC name of (2S,3S)-2-amino-3-[hydroxy-[2-methoxy-1-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxy]pentan-3-yl]oxyphosphoryl]oxybutanoic acid (CID 144676897) is (2S,3S)-2-amino-3-[hydroxy-[2-methoxy-1-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxy]pentan-3-yl]oxyphosphoryl]oxybutanoic acid.
What is the SMILES notation for (2S,3S)-2-amino-3-[hydroxy-[2-methoxy-1-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxy]pentan-3-yl]oxyphosphoryl]oxybutanoic acid?
The canonical SMILES for (2S,3S)-2-amino-3-[hydroxy-[2-methoxy-1-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxy]pentan-3-yl]oxyphosphoryl]oxybutanoic acid is CCC(OP(=O)(O)O[C@@H](C)[C@H](N)C(=O)O)C(COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)OC.
What is the InChIKey of (2S,3S)-2-amino-3-[hydroxy-[2-methoxy-1-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxy]pentan-3-yl]oxyphosphoryl]oxybutanoic acid?
The InChIKey is ROLOQGQURSUXQH-BUMDFVPUSA-N. The full InChI is InChI=1S/C32H40NO11P/c1-4-27(44-45(37,38)43-22(2)31(33)32(35)36)29(39-3)21-41-30(34)18-17-24-12-8-9-16-28(24)40-20-23-11-10-15-26(19-23)42-25-13-6-5-7-14-25/h5-16,19,22,27,29,31H,4,17-18,20-21,33H2,1-3H3,(H,35,36)(H,37,38)/t22-,27?,29?,31-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-[hydroxy-[2-methoxy-1-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxy]pentan-3-yl]oxyphosphoryl]oxybutanoic acid?
(2S,3S)-2-amino-3-[hydroxy-[2-methoxy-1-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxy]pentan-3-yl]oxyphosphoryl]oxybutanoic acid has a molecular weight of 645.64 g/mol, XLogP of 5.26, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-[hydroxy-[2-methoxy-1-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxy]pentan-3-yl]oxyphosphoryl]oxybutanoic acid is sourced from PubChem (CID 144676897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).