[2-amino-4-[5-[5-(4-ethoxyphenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate

C22H32NO6PS — CID 23031434

IUPAC[2-amino-4-[5-[5-(4-ethoxyphenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
SMILESCCOc1ccc(CCCCC(=O)c2ccc(CCC(C)(N)COP(=O)(O)O)s2)cc1
InChIInChI=1S/C22H32NO6PS/c1-3-28-18-10-8-17(9-11-18)6-4-5-7-20(24)21-13-12-19(31-21)14-15-22(2,23)16-29-30(25,26)27/h8-13H,3-7,14-16,23H2,1-2H3,(H2,25,26,27)
InChIKeyKRCGSNSSJKYXCH-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.50
Rot. Bonds14

About [2-amino-4-[5-[5-(4-ethoxyphenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate

[2-amino-4-[5-[5-(4-ethoxyphenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate (PubChem CID 23031434) has the molecular formula C22H32NO6PS and a molecular weight of 469.54 g/mol. Its IUPAC name is [2-amino-4-[5-[5-(4-ethoxyphenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[5-[5-(4-ethoxyphenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
PubChem CID23031434
Molecular FormulaC22H32NO6PS
Molecular Weight469.54 g/mol
Exact Mass469.17
IUPAC Name[2-amino-4-[5-[5-(4-ethoxyphenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
SMILESCCOc1ccc(CCCCC(=O)c2ccc(CCC(C)(N)COP(=O)(O)O)s2)cc1
InChIInChI=1S/C22H32NO6PS/c1-3-28-18-10-8-17(9-11-18)6-4-5-7-20(24)21-13-12-19(31-21)14-15-22(2,23)16-29-30(25,26)27/h8-13H,3-7,14-16,23H2,1-2H3,(H2,25,26,27)
InChIKeyKRCGSNSSJKYXCH-UHFFFAOYSA-N
XLogP4.50
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.50
H-Bond Donors ≤ 53
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

[2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate
CID 23031388
[2-amino-4-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 10003519
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-ethoxyphenyl)pentan-1-one
CID 22279850
[(2R)-2-amino-2-ethyl-4-[5-(5-phenylpentanoyl)thiophen-2-yl]butyl] dihydrogen phosphate
CID 11711848
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-methoxyphenyl)pentan-1-one
CID 22279678
[(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutyl] dihydrogen phosphate
CID 59655591
[3-amino-3-methyl-5-[5-[4-(4-methylphenoxy)butanoyl]thiophen-2-yl]pentyl]phosphonic acid
CID 23031289
[3-amino-5-[5-[4-(4-fluorophenoxy)butanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid
CID 18448125
[3-amino-3-methyl-5-[5-[4-[4-(trifluoromethyl)phenoxy]butanoyl]thiophen-2-yl]pentyl]phosphonic acid
CID 23031504
[3-amino-3-methyl-5-[5-[5-(3,4,5-trimethoxyphenyl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid
CID 18448129
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid
CID 66672517
[2-amino-4-[1-ethyl-5-(4-phenylbutanoyl)pyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 10173336

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[5-[5-(4-ethoxyphenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[5-[5-(4-ethoxyphenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate (CID 23031434) is [2-amino-4-[5-[5-(4-ethoxyphenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[5-[5-(4-ethoxyphenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[5-[5-(4-ethoxyphenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate is CCOc1ccc(CCCCC(=O)c2ccc(CCC(C)(N)COP(=O)(O)O)s2)cc1.
What is the InChIKey of [2-amino-4-[5-[5-(4-ethoxyphenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
The InChIKey is KRCGSNSSJKYXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32NO6PS/c1-3-28-18-10-8-17(9-11-18)6-4-5-7-20(24)21-13-12-19(31-21)14-15-22(2,23)16-29-30(25,26)27/h8-13H,3-7,14-16,23H2,1-2H3,(H2,25,26,27).
What are the key properties of [2-amino-4-[5-[5-(4-ethoxyphenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
[2-amino-4-[5-[5-(4-ethoxyphenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate has a molecular weight of 469.54 g/mol, XLogP of 4.50, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[5-[5-(4-ethoxyphenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate is sourced from PubChem (CID 23031434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).