[(2S,3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-hydroxybutyl]phosphonic acid

C35H56NO6P — CID 53323167

IUPAC[(2S,3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-hydroxybutyl]phosphonic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(C)cc(C)c2)cc1)[C@H](O)CP(=O)(O)O
InChIInChI=1S/C35H56NO6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35(38)36-33(34(37)27-43(39,40)41)25-30-18-20-32(21-19-30)42-26-31-23-28(2)22-29(3)24-31/h18-24,33-34,37H,4-17,25-27H2,1-3H3,(H,36,38)(H2,39,40,41)/t33-,34+/m0/s1
InChIKeyLBKGTEOYGAYPLT-SZAHLOSFSA-N
MW617.81 g/mol
LogP7.93
Rot. Bonds23

About [(2S,3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-hydroxybutyl]phosphonic acid

[(2S,3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-hydroxybutyl]phosphonic acid (PubChem CID 53323167) has the molecular formula C35H56NO6P and a molecular weight of 617.81 g/mol. Its IUPAC name is [(2S,3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-hydroxybutyl]phosphonic acid.

Molecular Properties

Compound Name[(2S,3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-hydroxybutyl]phosphonic acid
PubChem CID53323167
Molecular FormulaC35H56NO6P
Molecular Weight617.81 g/mol
Exact Mass617.38
IUPAC Name[(2S,3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-hydroxybutyl]phosphonic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(C)cc(C)c2)cc1)[C@H](O)CP(=O)(O)O
InChIInChI=1S/C35H56NO6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35(38)36-33(34(37)27-43(39,40)41)25-30-18-20-32(21-19-30)42-26-31-23-28(2)22-29(3)24-31/h18-24,33-34,37H,4-17,25-27H2,1-3H3,(H,36,38)(H2,39,40,41)/t33-,34+/m0/s1
InChIKeyLBKGTEOYGAYPLT-SZAHLOSFSA-N
XLogP7.93
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.81
LogP ≤ 57.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]butyl]phosphonic acid
CID 53316597
[(3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-oxobutyl]-trihydroxyphosphanium
CID 91933701
[(3S)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]-2-oxobutyl]-trihydroxyphosphanium
CID 91933702
[4-[(2R)-2-(hexadecanoylamino)propyl]phenyl] dihydrogen phosphate
CID 70644711
(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
[1-chloro-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid
CID 76618149
[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-iodophenyl)propyl]phosphonic acid
CID 11342338
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
ethoxy-[(E,3R)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]but-1-enyl]phosphinic acid
CID 89304942
N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]decanamide
CID 75087369
N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]decanamide
CID 45054424

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-hydroxybutyl]phosphonic acid?
The IUPAC name of [(2S,3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-hydroxybutyl]phosphonic acid (CID 53323167) is [(2S,3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-hydroxybutyl]phosphonic acid.
What is the SMILES notation for [(2S,3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-hydroxybutyl]phosphonic acid?
The canonical SMILES for [(2S,3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-hydroxybutyl]phosphonic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(C)cc(C)c2)cc1)[C@H](O)CP(=O)(O)O.
What is the InChIKey of [(2S,3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-hydroxybutyl]phosphonic acid?
The InChIKey is LBKGTEOYGAYPLT-SZAHLOSFSA-N. The full InChI is InChI=1S/C35H56NO6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35(38)36-33(34(37)27-43(39,40)41)25-30-18-20-32(21-19-30)42-26-31-23-28(2)22-29(3)24-31/h18-24,33-34,37H,4-17,25-27H2,1-3H3,(H,36,38)(H2,39,40,41)/t33-,34+/m0/s1.
What are the key properties of [(2S,3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-hydroxybutyl]phosphonic acid?
[(2S,3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-hydroxybutyl]phosphonic acid has a molecular weight of 617.81 g/mol, XLogP of 7.93, 23 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-hydroxybutyl]phosphonic acid is sourced from PubChem (CID 53323167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).