[(2R)-3-(3-methylphenyl)-2-(naphthalene-2-carbonylamino)propyl] dihydrogen phosphate

C21H22NO5P — CID 11749915

IUPAC[(2R)-3-(3-methylphenyl)-2-(naphthalene-2-carbonylamino)propyl] dihydrogen phosphate
SMILESCc1cccc(C[C@H](COP(=O)(O)O)NC(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C21H22NO5P/c1-15-5-4-6-16(11-15)12-20(14-27-28(24,25)26)22-21(23)19-10-9-17-7-2-3-8-18(17)13-19/h2-11,13,20H,12,14H2,1H3,(H,22,23)(H2,24,25,26)/t20-/m1/s1
InChIKeyCPOXAOVAIWHBEU-HXUWFJFHSA-N
MW399.38 g/mol
LogP3.60
Rot. Bonds7

About [(2R)-3-(3-methylphenyl)-2-(naphthalene-2-carbonylamino)propyl] dihydrogen phosphate

[(2R)-3-(3-methylphenyl)-2-(naphthalene-2-carbonylamino)propyl] dihydrogen phosphate (PubChem CID 11749915) has the molecular formula C21H22NO5P and a molecular weight of 399.38 g/mol. Its IUPAC name is [(2R)-3-(3-methylphenyl)-2-(naphthalene-2-carbonylamino)propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-3-(3-methylphenyl)-2-(naphthalene-2-carbonylamino)propyl] dihydrogen phosphate
PubChem CID11749915
Molecular FormulaC21H22NO5P
Molecular Weight399.38 g/mol
Exact Mass399.12
IUPAC Name[(2R)-3-(3-methylphenyl)-2-(naphthalene-2-carbonylamino)propyl] dihydrogen phosphate
SMILESCc1cccc(C[C@H](COP(=O)(O)O)NC(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C21H22NO5P/c1-15-5-4-6-16(11-15)12-20(14-27-28(24,25)26)22-21(23)19-10-9-17-7-2-3-8-18(17)13-19/h2-11,13,20H,12,14H2,1H3,(H,22,23)(H2,24,25,26)/t20-/m1/s1
InChIKeyCPOXAOVAIWHBEU-HXUWFJFHSA-N
XLogP3.60
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3-methylphenyl)-2-(naphthalene-2-carbonylamino)propyl] dihydrogen phosphate?
The IUPAC name of [(2R)-3-(3-methylphenyl)-2-(naphthalene-2-carbonylamino)propyl] dihydrogen phosphate (CID 11749915) is [(2R)-3-(3-methylphenyl)-2-(naphthalene-2-carbonylamino)propyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-3-(3-methylphenyl)-2-(naphthalene-2-carbonylamino)propyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-3-(3-methylphenyl)-2-(naphthalene-2-carbonylamino)propyl] dihydrogen phosphate is Cc1cccc(C[C@H](COP(=O)(O)O)NC(=O)c2ccc3ccccc3c2)c1.
What is the InChIKey of [(2R)-3-(3-methylphenyl)-2-(naphthalene-2-carbonylamino)propyl] dihydrogen phosphate?
The InChIKey is CPOXAOVAIWHBEU-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H22NO5P/c1-15-5-4-6-16(11-15)12-20(14-27-28(24,25)26)22-21(23)19-10-9-17-7-2-3-8-18(17)13-19/h2-11,13,20H,12,14H2,1H3,(H,22,23)(H2,24,25,26)/t20-/m1/s1.
What are the key properties of [(2R)-3-(3-methylphenyl)-2-(naphthalene-2-carbonylamino)propyl] dihydrogen phosphate?
[(2R)-3-(3-methylphenyl)-2-(naphthalene-2-carbonylamino)propyl] dihydrogen phosphate has a molecular weight of 399.38 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(3-methylphenyl)-2-(naphthalene-2-carbonylamino)propyl] dihydrogen phosphate is sourced from PubChem (CID 11749915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).