[2-amino-2-methyl-4-[5-[4-[(3-methylphenyl)methoxy]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate

C21H28NO5PS — CID 23031500

IUPAC[2-amino-2-methyl-4-[5-[4-[(3-methylphenyl)methoxy]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
SMILESCc1cccc(COCCC#Cc2ccc(CCC(C)(N)COP(=O)(O)O)s2)c1
InChIInChI=1S/C21H28NO5PS/c1-17-6-5-7-18(14-17)15-26-13-4-3-8-19-9-10-20(29-19)11-12-21(2,22)16-27-28(23,24)25/h5-7,9-10,14H,4,11-13,15-16,22H2,1-2H3,(H2,23,24,25)
InChIKeyHQQGLDMPNDRMAL-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.77
Rot. Bonds10

About [2-amino-2-methyl-4-[5-[4-[(3-methylphenyl)methoxy]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate

[2-amino-2-methyl-4-[5-[4-[(3-methylphenyl)methoxy]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate (PubChem CID 23031500) has the molecular formula C21H28NO5PS and a molecular weight of 437.50 g/mol. Its IUPAC name is [2-amino-2-methyl-4-[5-[4-[(3-methylphenyl)methoxy]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-methyl-4-[5-[4-[(3-methylphenyl)methoxy]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
PubChem CID23031500
Molecular FormulaC21H28NO5PS
Molecular Weight437.50 g/mol
Exact Mass437.14
IUPAC Name[2-amino-2-methyl-4-[5-[4-[(3-methylphenyl)methoxy]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
SMILESCc1cccc(COCCC#Cc2ccc(CCC(C)(N)COP(=O)(O)O)s2)c1
InChIInChI=1S/C21H28NO5PS/c1-17-6-5-7-18(14-17)15-26-13-4-3-8-19-9-10-20(29-19)11-12-21(2,22)16-27-28(23,24)25/h5-7,9-10,14H,4,11-13,15-16,22H2,1-2H3,(H2,23,24,25)
InChIKeyHQQGLDMPNDRMAL-UHFFFAOYSA-N
XLogP3.77
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.77
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-amino-4-[5-[4-(3,5-dimethylphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 23031595
[2-amino-2-methyl-4-[5-[3-[(4-methylphenyl)methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
CID 23031536
[2-amino-4-[5-[4-(3,5-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 18448057
[2-amino-2-methyl-4-[5-[5-(3-methylthiophen-2-yl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
CID 66672893
[2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 10150753
[2-amino-4-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 10003519
1-(2,2-dimethylpropoxymethyl)-3-methylbenzene
CID 91703784
1-methyl-3-[(3-methylphenyl)methoxymethyl]benzene
CID 15640186
[2-amino-4-[5-(5-cyclohexylpent-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 10194253
5-amino-5-methyl-1-(3-methylphenyl)hexan-2-one
CID 116571386
2-[(3-nonylphenyl)methoxy]ethyl dihydrogen phosphate
CID 134605624
[(2S)-2-amino-2-methyl-5-[2-methyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]pentyl] dihydrogen phosphate
CID 163540101

Frequently Asked Questions

What is the IUPAC name of [2-amino-2-methyl-4-[5-[4-[(3-methylphenyl)methoxy]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-methyl-4-[5-[4-[(3-methylphenyl)methoxy]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate (CID 23031500) is [2-amino-2-methyl-4-[5-[4-[(3-methylphenyl)methoxy]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-methyl-4-[5-[4-[(3-methylphenyl)methoxy]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-methyl-4-[5-[4-[(3-methylphenyl)methoxy]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate is Cc1cccc(COCCC#Cc2ccc(CCC(C)(N)COP(=O)(O)O)s2)c1.
What is the InChIKey of [2-amino-2-methyl-4-[5-[4-[(3-methylphenyl)methoxy]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
The InChIKey is HQQGLDMPNDRMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28NO5PS/c1-17-6-5-7-18(14-17)15-26-13-4-3-8-19-9-10-20(29-19)11-12-21(2,22)16-27-28(23,24)25/h5-7,9-10,14H,4,11-13,15-16,22H2,1-2H3,(H2,23,24,25).
What are the key properties of [2-amino-2-methyl-4-[5-[4-[(3-methylphenyl)methoxy]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
[2-amino-2-methyl-4-[5-[4-[(3-methylphenyl)methoxy]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate has a molecular weight of 437.50 g/mol, XLogP of 3.77, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-methyl-4-[5-[4-[(3-methylphenyl)methoxy]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate is sourced from PubChem (CID 23031500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).