[(2R)-2-amino-2-methyl-4-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate

C21H31N2O5P — CID 11676168

IUPAC[(2R)-2-amino-2-methyl-4-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate
SMILESCc1ccc(CCCC(=O)c2ccc(CC[C@@](C)(N)COP(=O)(O)O)n2C)cc1
InChIInChI=1S/C21H31N2O5P/c1-16-7-9-17(10-8-16)5-4-6-20(24)19-12-11-18(23(19)3)13-14-21(2,22)15-28-29(25,26)27/h7-12H,4-6,13-15,22H2,1-3H3,(H2,25,26,27)/t21-/m1/s1
InChIKeySFFJDCSCTWIGSG-OAQYLSRUSA-N
MW422.46 g/mol
LogP3.30
Rot. Bonds11

About [(2R)-2-amino-2-methyl-4-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate

[(2R)-2-amino-2-methyl-4-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate (PubChem CID 11676168) has the molecular formula C21H31N2O5P and a molecular weight of 422.46 g/mol. Its IUPAC name is [(2R)-2-amino-2-methyl-4-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-amino-2-methyl-4-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate
PubChem CID11676168
Molecular FormulaC21H31N2O5P
Molecular Weight422.46 g/mol
Exact Mass422.20
IUPAC Name[(2R)-2-amino-2-methyl-4-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate
SMILESCc1ccc(CCCC(=O)c2ccc(CC[C@@](C)(N)COP(=O)(O)O)n2C)cc1
InChIInChI=1S/C21H31N2O5P/c1-16-7-9-17(10-8-16)5-4-6-20(24)19-12-11-18(23(19)3)13-14-21(2,22)15-28-29(25,26)27/h7-12H,4-6,13-15,22H2,1-3H3,(H2,25,26,27)/t21-/m1/s1
InChIKeySFFJDCSCTWIGSG-OAQYLSRUSA-N
XLogP3.30
TPSA114.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-2-amino-2-methyl-4-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-amino-2-methyl-4-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate (CID 11676168) is [(2R)-2-amino-2-methyl-4-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-amino-2-methyl-4-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-amino-2-methyl-4-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate is Cc1ccc(CCCC(=O)c2ccc(CC[C@@](C)(N)COP(=O)(O)O)n2C)cc1.
What is the InChIKey of [(2R)-2-amino-2-methyl-4-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate?
The InChIKey is SFFJDCSCTWIGSG-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H31N2O5P/c1-16-7-9-17(10-8-16)5-4-6-20(24)19-12-11-18(23(19)3)13-14-21(2,22)15-28-29(25,26)27/h7-12H,4-6,13-15,22H2,1-3H3,(H2,25,26,27)/t21-/m1/s1.
What are the key properties of [(2R)-2-amino-2-methyl-4-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate?
[(2R)-2-amino-2-methyl-4-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate has a molecular weight of 422.46 g/mol, XLogP of 3.30, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-2-methyl-4-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate is sourced from PubChem (CID 11676168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).