2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]-2-methylpropanoic acid

C28H42NO7P — CID 166644598

IUPAC2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]-2-methylpropanoic acid
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OP(=O)(NC(C)(C)C(=O)O)C(=O)OCC
InChIInChI=1S/C28H42NO7P/c1-8-10-11-12-20-16-23(30)25(22-15-19(5)13-14-21(22)18(3)4)24(17-20)36-37(34,27(33)35-9-2)29-28(6,7)26(31)32/h15-17,21-22,30H,3,8-14H2,1-2,4-7H3,(H,29,34)(H,31,32)/t21-,22+,37?/m0/s1
InChIKeyBHWAFVIOJAHSJS-IRUROBEVSA-N
MW535.62 g/mol
LogP7.32
Rot. Bonds13

About 2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]-2-methylpropanoic acid

2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]-2-methylpropanoic acid (PubChem CID 166644598) has the molecular formula C28H42NO7P and a molecular weight of 535.62 g/mol. Its IUPAC name is 2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]-2-methylpropanoic acid
PubChem CID166644598
Molecular FormulaC28H42NO7P
Molecular Weight535.62 g/mol
Exact Mass535.27
IUPAC Name2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]-2-methylpropanoic acid
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OP(=O)(NC(C)(C)C(=O)O)C(=O)OCC
InChIInChI=1S/C28H42NO7P/c1-8-10-11-12-20-16-23(30)25(22-15-19(5)13-14-21(22)18(3)4)24(17-20)36-37(34,27(33)35-9-2)29-28(6,7)26(31)32/h15-17,21-22,30H,3,8-14H2,1-2,4-7H3,(H,29,34)(H,31,32)/t21-,22+,37?/m0/s1
InChIKeyBHWAFVIOJAHSJS-IRUROBEVSA-N
XLogP7.32
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.62
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoic acid
CID 166644595
benzyl (2S)-2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoate
CID 166645610
3-[methoxy(methyl)phosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155575587
CID 174032083
CID 174032083
1-O-(3,5-dihydroxyphenyl) 2-O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] oxalate
CID 172870163
2-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethylcarbamic acid
CID 69189934
[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate
CID 75603237
4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid
CID 165154282
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] pentyl carbonate
CID 167605581
sodium [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] sulfate
CID 175947452
3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
CID 165154320
2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-phenoxyphenol
CID 134535502

Frequently Asked Questions

What is the IUPAC name of 2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]-2-methylpropanoic acid (CID 166644598) is 2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]-2-methylpropanoic acid is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OP(=O)(NC(C)(C)C(=O)O)C(=O)OCC.
What is the InChIKey of 2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]-2-methylpropanoic acid?
The InChIKey is BHWAFVIOJAHSJS-IRUROBEVSA-N. The full InChI is InChI=1S/C28H42NO7P/c1-8-10-11-12-20-16-23(30)25(22-15-19(5)13-14-21(22)18(3)4)24(17-20)36-37(34,27(33)35-9-2)29-28(6,7)26(31)32/h15-17,21-22,30H,3,8-14H2,1-2,4-7H3,(H,29,34)(H,31,32)/t21-,22+,37?/m0/s1.
What are the key properties of 2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]-2-methylpropanoic acid?
2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]-2-methylpropanoic acid has a molecular weight of 535.62 g/mol, XLogP of 7.32, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 166644598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).