[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-iodophenyl)propyl]phosphonic acid

C26H43INO4P — CID 11342338

IUPAC[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-iodophenyl)propyl]phosphonic acid
SMILESCCCCCCCC/C=C\CCCCCCC(=O)N[C@H](Cc1ccc(I)cc1)CP(=O)(O)O
InChIInChI=1S/C26H43INO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(29)28-25(22-33(30,31)32)21-23-17-19-24(27)20-18-23/h9-10,17-20,25H,2-8,11-16,21-22H2,1H3,(H,28,29)(H2,30,31,32)/b10-9-/t25-/m1/s1
InChIKeyIPPFJBHZQSHYDM-HAAQQRBASA-N
MW591.51 g/mol
LogP7.14
Rot. Bonds19

About [(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-iodophenyl)propyl]phosphonic acid

[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-iodophenyl)propyl]phosphonic acid (PubChem CID 11342338) has the molecular formula C26H43INO4P and a molecular weight of 591.51 g/mol. Its IUPAC name is [(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-iodophenyl)propyl]phosphonic acid.

Molecular Properties

Compound Name[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-iodophenyl)propyl]phosphonic acid
PubChem CID11342338
Molecular FormulaC26H43INO4P
Molecular Weight591.51 g/mol
Exact Mass591.20
IUPAC Name[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-iodophenyl)propyl]phosphonic acid
SMILESCCCCCCCC/C=C\CCCCCCC(=O)N[C@H](Cc1ccc(I)cc1)CP(=O)(O)O
InChIInChI=1S/C26H43INO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(29)28-25(22-33(30,31)32)21-23-17-19-24(27)20-18-23/h9-10,17-20,25H,2-8,11-16,21-22H2,1H3,(H,28,29)(H2,30,31,32)/b10-9-/t25-/m1/s1
InChIKeyIPPFJBHZQSHYDM-HAAQQRBASA-N
XLogP7.14
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.51
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-phenylphenyl)propyl]phosphonic acid
CID 11376163
[(2R)-3-(4-iodophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propyl] phosphate
CID 58787917
[2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate
CID 58787948
[(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate
CID 11527042
[(2S)-3-(4-chlorophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium
CID 70841417
(Z)-N-[(2S)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-phosphonatopropan-2-yl]octadec-9-enamide
CID 58788007
[(2R)-2-(octadec-9-enoylamino)-4-phenylbutyl] dihydrogen phosphate
CID 91053074
(2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid
CID 6709846
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]octanamide
CID 102673841
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]heptanamide
CID 42364081
3-(octanoylamino)-4-phenylbutanoic acid
CID 67920843
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]hexadecanamide
CID 15667273

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-iodophenyl)propyl]phosphonic acid?
The IUPAC name of [(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-iodophenyl)propyl]phosphonic acid (CID 11342338) is [(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-iodophenyl)propyl]phosphonic acid.
What is the SMILES notation for [(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-iodophenyl)propyl]phosphonic acid?
The canonical SMILES for [(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-iodophenyl)propyl]phosphonic acid is CCCCCCCC/C=C\CCCCCCC(=O)N[C@H](Cc1ccc(I)cc1)CP(=O)(O)O.
What is the InChIKey of [(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-iodophenyl)propyl]phosphonic acid?
The InChIKey is IPPFJBHZQSHYDM-HAAQQRBASA-N. The full InChI is InChI=1S/C26H43INO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(29)28-25(22-33(30,31)32)21-23-17-19-24(27)20-18-23/h9-10,17-20,25H,2-8,11-16,21-22H2,1H3,(H,28,29)(H2,30,31,32)/b10-9-/t25-/m1/s1.
What are the key properties of [(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-iodophenyl)propyl]phosphonic acid?
[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-iodophenyl)propyl]phosphonic acid has a molecular weight of 591.51 g/mol, XLogP of 7.14, 19 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-iodophenyl)propyl]phosphonic acid is sourced from PubChem (CID 11342338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).