ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate

C27H38NO5P — CID 155575838

IUPACethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate
SMILESC=C(C)c1ccc(C)cc1-c1c(O)cc(CCCCC)cc1OP(C)(=O)N[C@@H](C)C(=O)OCC
InChIInChI=1S/C27H38NO5P/c1-8-10-11-12-21-16-24(29)26(23-15-19(5)13-14-22(23)18(3)4)25(17-21)33-34(7,31)28-20(6)27(30)32-9-2/h13-17,20,29H,3,8-12H2,1-2,4-7H3,(H,28,31)/t20-,34?/m0/s1
InChIKeyCBXNIFSWJAHXDX-FGKHMDTNSA-N
MW487.58 g/mol
LogP6.88
Rot. Bonds12

About ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate

ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate (PubChem CID 155575838) has the molecular formula C27H38NO5P and a molecular weight of 487.58 g/mol. Its IUPAC name is ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate
PubChem CID155575838
Molecular FormulaC27H38NO5P
Molecular Weight487.58 g/mol
Exact Mass487.25
IUPAC Nameethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate
SMILESC=C(C)c1ccc(C)cc1-c1c(O)cc(CCCCC)cc1OP(C)(=O)N[C@@H](C)C(=O)OCC
InChIInChI=1S/C27H38NO5P/c1-8-10-11-12-21-16-24(29)26(23-15-19(5)13-14-22(23)18(3)4)25(17-21)33-34(7,31)28-20(6)27(30)32-9-2/h13-17,20,29H,3,8-12H2,1-2,4-7H3,(H,28,31)/t20-,34?/m0/s1
InChIKeyCBXNIFSWJAHXDX-FGKHMDTNSA-N
XLogP6.88
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 56.88
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate (CID 155575838) is ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate is C=C(C)c1ccc(C)cc1-c1c(O)cc(CCCCC)cc1OP(C)(=O)N[C@@H](C)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate?
The InChIKey is CBXNIFSWJAHXDX-FGKHMDTNSA-N. The full InChI is InChI=1S/C27H38NO5P/c1-8-10-11-12-21-16-24(29)26(23-15-19(5)13-14-22(23)18(3)4)25(17-21)33-34(7,31)28-20(6)27(30)32-9-2/h13-17,20,29H,3,8-12H2,1-2,4-7H3,(H,28,31)/t20-,34?/m0/s1.
What are the key properties of ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate?
ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate has a molecular weight of 487.58 g/mol, XLogP of 6.88, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate is sourced from PubChem (CID 155575838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).