[(3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-oxobutyl]-trihydroxyphosphanium

C35H55NO6P+ — CID 91933701

IUPAC[(3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-oxobutyl]-trihydroxyphosphanium
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(C)cc(C)c2)cc1)C(=O)C[P+](O)(O)O
InChIInChI=1S/C35H54NO6P/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/h18-24,33,39-41H,4-17,25-27H2,1-3H3/p+1/t33-/m0/s1
InChIKeyDEDBOADIMGSMFS-XIFFEERXSA-O
MW616.80 g/mol
LogP7.70
Rot. Bonds23

About [(3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-oxobutyl]-trihydroxyphosphanium

[(3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-oxobutyl]-trihydroxyphosphanium (PubChem CID 91933701) has the molecular formula C35H55NO6P+ and a molecular weight of 616.80 g/mol. Its IUPAC name is [(3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-oxobutyl]-trihydroxyphosphanium.

Molecular Properties

Compound Name[(3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-oxobutyl]-trihydroxyphosphanium
PubChem CID91933701
Molecular FormulaC35H55NO6P+
Molecular Weight616.80 g/mol
Exact Mass616.38
IUPAC Name[(3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-oxobutyl]-trihydroxyphosphanium
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(C)cc(C)c2)cc1)C(=O)C[P+](O)(O)O
InChIInChI=1S/C35H54NO6P/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/h18-24,33,39-41H,4-17,25-27H2,1-3H3/p+1/t33-/m0/s1
InChIKeyDEDBOADIMGSMFS-XIFFEERXSA-O
XLogP7.70
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.80
LogP ≤ 57.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

[(3S)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]-2-oxobutyl]-trihydroxyphosphanium
CID 91933702
[(2S,3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-hydroxybutyl]phosphonic acid
CID 53323167
2-(hexadecanoylamino)-3-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]propanoic acid
CID 68793705
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
[(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]butyl]phosphonic acid
CID 53316597
N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 166986016
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-oxobutyl]-trihydroxyphosphanium?
The IUPAC name of [(3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-oxobutyl]-trihydroxyphosphanium (CID 91933701) is [(3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-oxobutyl]-trihydroxyphosphanium.
What is the SMILES notation for [(3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-oxobutyl]-trihydroxyphosphanium?
The canonical SMILES for [(3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-oxobutyl]-trihydroxyphosphanium is CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(C)cc(C)c2)cc1)C(=O)C[P+](O)(O)O.
What is the InChIKey of [(3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-oxobutyl]-trihydroxyphosphanium?
The InChIKey is DEDBOADIMGSMFS-XIFFEERXSA-O. The full InChI is InChI=1S/C35H54NO6P/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/h18-24,33,39-41H,4-17,25-27H2,1-3H3/p+1/t33-/m0/s1.
What are the key properties of [(3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-oxobutyl]-trihydroxyphosphanium?
[(3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-oxobutyl]-trihydroxyphosphanium has a molecular weight of 616.80 g/mol, XLogP of 7.70, 23 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-oxobutyl]-trihydroxyphosphanium is sourced from PubChem (CID 91933701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).