[(3S)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]-2-oxobutyl]-trihydroxyphosphanium

C35H55NO7P+ — CID 91933702

IUPAC[(3S)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]-2-oxobutyl]-trihydroxyphosphanium
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccc(OC)c(C)c2)cc1)C(=O)C[P+](O)(O)O
InChIInChI=1S/C35H54NO7P/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/h18-24,32,39-41H,4-17,25-27H2,1-3H3/p+1/t32-/m0/s1
InChIKeyCTTRAWPUBPHFOB-YTTGMZPUSA-O
MW632.80 g/mol
LogP7.40
Rot. Bonds24

About [(3S)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]-2-oxobutyl]-trihydroxyphosphanium

[(3S)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]-2-oxobutyl]-trihydroxyphosphanium (PubChem CID 91933702) has the molecular formula C35H55NO7P+ and a molecular weight of 632.80 g/mol. Its IUPAC name is [(3S)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]-2-oxobutyl]-trihydroxyphosphanium.

Molecular Properties

Compound Name[(3S)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]-2-oxobutyl]-trihydroxyphosphanium
PubChem CID91933702
Molecular FormulaC35H55NO7P+
Molecular Weight632.80 g/mol
Exact Mass632.37
IUPAC Name[(3S)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]-2-oxobutyl]-trihydroxyphosphanium
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccc(OC)c(C)c2)cc1)C(=O)C[P+](O)(O)O
InChIInChI=1S/C35H54NO7P/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/h18-24,32,39-41H,4-17,25-27H2,1-3H3/p+1/t32-/m0/s1
InChIKeyCTTRAWPUBPHFOB-YTTGMZPUSA-O
XLogP7.40
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.80
LogP ≤ 57.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]-2-oxobutyl]-trihydroxyphosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-oxobutyl]-trihydroxyphosphanium
CID 91933701
[(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]butyl]phosphonic acid
CID 53316597
2-(hexadecanoylamino)-3-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]propanoic acid
CID 68793705
N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 166986016
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
[(2S,3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-hydroxybutyl]phosphonic acid
CID 53323167
(Z)-N-[(2S)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-phosphonatopropan-2-yl]octadec-9-enamide
CID 58788007
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]-2-oxobutyl]-trihydroxyphosphanium?
The IUPAC name of [(3S)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]-2-oxobutyl]-trihydroxyphosphanium (CID 91933702) is [(3S)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]-2-oxobutyl]-trihydroxyphosphanium.
What is the SMILES notation for [(3S)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]-2-oxobutyl]-trihydroxyphosphanium?
The canonical SMILES for [(3S)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]-2-oxobutyl]-trihydroxyphosphanium is CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccc(OC)c(C)c2)cc1)C(=O)C[P+](O)(O)O.
What is the InChIKey of [(3S)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]-2-oxobutyl]-trihydroxyphosphanium?
The InChIKey is CTTRAWPUBPHFOB-YTTGMZPUSA-O. The full InChI is InChI=1S/C35H54NO7P/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/h18-24,32,39-41H,4-17,25-27H2,1-3H3/p+1/t32-/m0/s1.
What are the key properties of [(3S)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]-2-oxobutyl]-trihydroxyphosphanium?
[(3S)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]-2-oxobutyl]-trihydroxyphosphanium has a molecular weight of 632.80 g/mol, XLogP of 7.40, 24 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]-2-oxobutyl]-trihydroxyphosphanium is sourced from PubChem (CID 91933702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).