[(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]butyl]phosphonic acid

C35H56NO7P — CID 53316597

IUPAC[(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]butyl]phosphonic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccc(OC)c(C)c2)cc1)[C@@H](O)CP(=O)(O)O
InChIInChI=1S/C35H56NO7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35(38)36-32(33(37)27-44(39,40)41)25-29-18-21-31(22-19-29)43-26-30-20-23-34(42-3)28(2)24-30/h18-24,32-33,37H,4-17,25-27H2,1-3H3,(H,36,38)(H2,39,40,41)/t32-,33-/m0/s1
InChIKeyXWCFATUQAGBKJT-LQJZCPKCSA-N
MW633.81 g/mol
LogP7.63
Rot. Bonds24

About [(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]butyl]phosphonic acid

[(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]butyl]phosphonic acid (PubChem CID 53316597) has the molecular formula C35H56NO7P and a molecular weight of 633.81 g/mol. Its IUPAC name is [(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]butyl]phosphonic acid.

Molecular Properties

Compound Name[(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]butyl]phosphonic acid
PubChem CID53316597
Molecular FormulaC35H56NO7P
Molecular Weight633.81 g/mol
Exact Mass633.38
IUPAC Name[(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]butyl]phosphonic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccc(OC)c(C)c2)cc1)[C@@H](O)CP(=O)(O)O
InChIInChI=1S/C35H56NO7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35(38)36-32(33(37)27-44(39,40)41)25-29-18-21-31(22-19-29)43-26-30-20-23-34(42-3)28(2)24-30/h18-24,32-33,37H,4-17,25-27H2,1-3H3,(H,36,38)(H2,39,40,41)/t32-,33-/m0/s1
InChIKeyXWCFATUQAGBKJT-LQJZCPKCSA-N
XLogP7.63
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.81
LogP ≤ 57.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]butyl]phosphonic acid with MolForge

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Related Compounds

[(2S,3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-hydroxybutyl]phosphonic acid
CID 53323167
[(3S)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]-2-oxobutyl]-trihydroxyphosphanium
CID 91933702
[(3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-oxobutyl]-trihydroxyphosphanium
CID 91933701
(Z)-N-[(2S)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-phosphonatopropan-2-yl]octadec-9-enamide
CID 58788007
2-(hexadecanoylamino)-3-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]propanoic acid
CID 68793705
ethoxy-[(E,3R)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]but-1-enyl]phosphinic acid
CID 89304942
N-[(3-hexoxy-4-methoxyphenyl)-(pentanoylamino)methyl]pentanamide
CID 18890129
N-[(3-heptoxy-4-methoxyphenyl)-(pentanoylamino)methyl]pentanamide
CID 18890153
[4-[(2R)-2-(hexadecanoylamino)propyl]phenyl] dihydrogen phosphate
CID 70644711
[(3S)-4-[4-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethoxy]phenyl]-3-[[(Z)-octadec-9-enoyl]amino]butyl]phosphonic acid
CID 10349530
N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 166986016
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]butyl]phosphonic acid?
The IUPAC name of [(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]butyl]phosphonic acid (CID 53316597) is [(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]butyl]phosphonic acid.
What is the SMILES notation for [(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]butyl]phosphonic acid?
The canonical SMILES for [(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]butyl]phosphonic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccc(OC)c(C)c2)cc1)[C@@H](O)CP(=O)(O)O.
What is the InChIKey of [(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]butyl]phosphonic acid?
The InChIKey is XWCFATUQAGBKJT-LQJZCPKCSA-N. The full InChI is InChI=1S/C35H56NO7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35(38)36-32(33(37)27-44(39,40)41)25-29-18-21-31(22-19-29)43-26-30-20-23-34(42-3)28(2)24-30/h18-24,32-33,37H,4-17,25-27H2,1-3H3,(H,36,38)(H2,39,40,41)/t32-,33-/m0/s1.
What are the key properties of [(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]butyl]phosphonic acid?
[(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]butyl]phosphonic acid has a molecular weight of 633.81 g/mol, XLogP of 7.63, 24 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]butyl]phosphonic acid is sourced from PubChem (CID 53316597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).