[4-[(2R)-2-(hexadecanoylamino)propyl]phenyl] dihydrogen phosphate

C25H44NO5P — CID 70644711

IUPAC[4-[(2R)-2-(hexadecanoylamino)propyl]phenyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](C)Cc1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C25H44NO5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(27)26-22(2)21-23-17-19-24(20-18-23)31-32(28,29)30/h17-20,22H,3-16,21H2,1-2H3,(H,26,27)(H2,28,29,30)/t22-/m1/s1
InChIKeyZLPYBOOCMNHYGV-JOCHJYFZSA-N
MW469.60 g/mol
LogP6.69
Rot. Bonds19

About [4-[(2R)-2-(hexadecanoylamino)propyl]phenyl] dihydrogen phosphate

[4-[(2R)-2-(hexadecanoylamino)propyl]phenyl] dihydrogen phosphate (PubChem CID 70644711) has the molecular formula C25H44NO5P and a molecular weight of 469.60 g/mol. Its IUPAC name is [4-[(2R)-2-(hexadecanoylamino)propyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[(2R)-2-(hexadecanoylamino)propyl]phenyl] dihydrogen phosphate
PubChem CID70644711
Molecular FormulaC25H44NO5P
Molecular Weight469.60 g/mol
Exact Mass469.30
IUPAC Name[4-[(2R)-2-(hexadecanoylamino)propyl]phenyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](C)Cc1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C25H44NO5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(27)26-22(2)21-23-17-19-24(20-18-23)31-32(28,29)30/h17-20,22H,3-16,21H2,1-2H3,(H,26,27)(H2,28,29,30)/t22-/m1/s1
InChIKeyZLPYBOOCMNHYGV-JOCHJYFZSA-N
XLogP6.69
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-[(2S)-1-phenylpropan-2-yl]heptanamide
CID 102304960
[4-[3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] hydrogen phosphate
CID 170568944
(4-tridecylphenyl) dihydrogen phosphate
CID 151425347
(4-nonanoylphenyl) dihydrogen phosphate
CID 171472641
6-amino-N-[1-(4-chlorophenyl)propan-2-yl]hexanamide
CID 43700876
N-pentan-2-ylundecanamide
CID 173258559
N-[1-(4-hydroxyphenyl)propan-2-yl]-6-methylsulfanyldecanamide
CID 170392078
4-chloro-N-[1-(4-methylphenyl)propan-2-yl]butanamide
CID 82109331
N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 166986016
[4-[2-(butoxycarbonylamino)propyl]phenoxy]methylphosphonic acid
CID 67683733
[4-(3-amino-2-methyl-3-oxopropyl)phenyl] dihydrogen phosphate
CID 58672481
N-butan-2-ylhexacosanamide
CID 163047877

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-(hexadecanoylamino)propyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[(2R)-2-(hexadecanoylamino)propyl]phenyl] dihydrogen phosphate (CID 70644711) is [4-[(2R)-2-(hexadecanoylamino)propyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[(2R)-2-(hexadecanoylamino)propyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[(2R)-2-(hexadecanoylamino)propyl]phenyl] dihydrogen phosphate is CCCCCCCCCCCCCCCC(=O)N[C@H](C)Cc1ccc(OP(=O)(O)O)cc1.
What is the InChIKey of [4-[(2R)-2-(hexadecanoylamino)propyl]phenyl] dihydrogen phosphate?
The InChIKey is ZLPYBOOCMNHYGV-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H44NO5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(27)26-22(2)21-23-17-19-24(20-18-23)31-32(28,29)30/h17-20,22H,3-16,21H2,1-2H3,(H,26,27)(H2,28,29,30)/t22-/m1/s1.
What are the key properties of [4-[(2R)-2-(hexadecanoylamino)propyl]phenyl] dihydrogen phosphate?
[4-[(2R)-2-(hexadecanoylamino)propyl]phenyl] dihydrogen phosphate has a molecular weight of 469.60 g/mol, XLogP of 6.69, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-2-(hexadecanoylamino)propyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 70644711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).