[(2R)-2-amino-2-ethyl-4-[5-(5-phenylpentanoyl)thiophen-2-yl]butyl] dihydrogen phosphate

C21H30NO5PS — CID 11711848

IUPAC[(2R)-2-amino-2-ethyl-4-[5-(5-phenylpentanoyl)thiophen-2-yl]butyl] dihydrogen phosphate
SMILESCC[C@@](N)(CCc1ccc(C(=O)CCCCc2ccccc2)s1)COP(=O)(O)O
InChIInChI=1S/C21H30NO5PS/c1-2-21(22,16-27-28(24,25)26)15-14-18-12-13-20(29-18)19(23)11-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,12-13H,2,6-7,10-11,14-16,22H2,1H3,(H2,24,25,26)/t21-/m1/s1
InChIKeyOKAQZPIPIVOCOW-OAQYLSRUSA-N
MW439.51 g/mol
LogP4.49
Rot. Bonds13

About [(2R)-2-amino-2-ethyl-4-[5-(5-phenylpentanoyl)thiophen-2-yl]butyl] dihydrogen phosphate

[(2R)-2-amino-2-ethyl-4-[5-(5-phenylpentanoyl)thiophen-2-yl]butyl] dihydrogen phosphate (PubChem CID 11711848) has the molecular formula C21H30NO5PS and a molecular weight of 439.51 g/mol. Its IUPAC name is [(2R)-2-amino-2-ethyl-4-[5-(5-phenylpentanoyl)thiophen-2-yl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-amino-2-ethyl-4-[5-(5-phenylpentanoyl)thiophen-2-yl]butyl] dihydrogen phosphate
PubChem CID11711848
Molecular FormulaC21H30NO5PS
Molecular Weight439.51 g/mol
Exact Mass439.16
IUPAC Name[(2R)-2-amino-2-ethyl-4-[5-(5-phenylpentanoyl)thiophen-2-yl]butyl] dihydrogen phosphate
SMILESCC[C@@](N)(CCc1ccc(C(=O)CCCCc2ccccc2)s1)COP(=O)(O)O
InChIInChI=1S/C21H30NO5PS/c1-2-21(22,16-27-28(24,25)26)15-14-18-12-13-20(29-18)19(23)11-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,12-13H,2,6-7,10-11,14-16,22H2,1H3,(H2,24,25,26)/t21-/m1/s1
InChIKeyOKAQZPIPIVOCOW-OAQYLSRUSA-N
XLogP4.49
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
[2-amino-4-[5-[5-(4-ethoxyphenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 23031434
5-[5-(5-phenylpentanoyl)thiophen-2-yl]pentylphosphonic acid
CID 141073841
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid
CID 66672517
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-ethoxyphenyl)pentan-1-one
CID 22279850
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-methoxyphenyl)pentan-1-one
CID 22279678
[3-amino-3-methyl-5-[5-[5-(3,4,5-trimethoxyphenyl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid
CID 18448129
[2-amino-4-[1-ethyl-5-(4-phenylbutanoyl)pyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 10173336
5-(3-acetylphenyl)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]pentan-1-one
CID 22279783
[2-amino-2-((18F)fluoromethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate
CID 54767032
[3-amino-3-methyl-5-[5-[5-(4-methylthiophen-2-yl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid
CID 18448135

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-2-ethyl-4-[5-(5-phenylpentanoyl)thiophen-2-yl]butyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-amino-2-ethyl-4-[5-(5-phenylpentanoyl)thiophen-2-yl]butyl] dihydrogen phosphate (CID 11711848) is [(2R)-2-amino-2-ethyl-4-[5-(5-phenylpentanoyl)thiophen-2-yl]butyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-amino-2-ethyl-4-[5-(5-phenylpentanoyl)thiophen-2-yl]butyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-amino-2-ethyl-4-[5-(5-phenylpentanoyl)thiophen-2-yl]butyl] dihydrogen phosphate is CC[C@@](N)(CCc1ccc(C(=O)CCCCc2ccccc2)s1)COP(=O)(O)O.
What is the InChIKey of [(2R)-2-amino-2-ethyl-4-[5-(5-phenylpentanoyl)thiophen-2-yl]butyl] dihydrogen phosphate?
The InChIKey is OKAQZPIPIVOCOW-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H30NO5PS/c1-2-21(22,16-27-28(24,25)26)15-14-18-12-13-20(29-18)19(23)11-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,12-13H,2,6-7,10-11,14-16,22H2,1H3,(H2,24,25,26)/t21-/m1/s1.
What are the key properties of [(2R)-2-amino-2-ethyl-4-[5-(5-phenylpentanoyl)thiophen-2-yl]butyl] dihydrogen phosphate?
[(2R)-2-amino-2-ethyl-4-[5-(5-phenylpentanoyl)thiophen-2-yl]butyl] dihydrogen phosphate has a molecular weight of 439.51 g/mol, XLogP of 4.49, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-2-ethyl-4-[5-(5-phenylpentanoyl)thiophen-2-yl]butyl] dihydrogen phosphate is sourced from PubChem (CID 11711848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).