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

C32H48NO4P — CID 11376163

IUPAC[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-phenylphenyl)propyl]phosphonic acid
SMILESCCCCCCCC/C=C\CCCCCCC(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)O
InChIInChI=1S/C32H48NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-32(34)33-31(27-38(35,36)37)26-28-22-24-30(25-23-28)29-19-16-15-17-20-29/h9-10,15-17,19-20,22-25,31H,2-8,11-14,18,21,26-27H2,1H3,(H,33,34)(H2,35,36,37)/b10-9-/t31-/m1/s1
InChIKeyILDWVYINAKKTSC-HWNQJZBBSA-N
MW541.71 g/mol
LogP8.21
Rot. Bonds20

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

[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-phenylphenyl)propyl]phosphonic acid (PubChem CID 11376163) has the molecular formula C32H48NO4P and a molecular weight of 541.71 g/mol. Its IUPAC name is [(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-phenylphenyl)propyl]phosphonic acid.

Molecular Properties

Compound Name[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-phenylphenyl)propyl]phosphonic acid
PubChem CID11376163
Molecular FormulaC32H48NO4P
Molecular Weight541.71 g/mol
Exact Mass541.33
IUPAC Name[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-phenylphenyl)propyl]phosphonic acid
SMILESCCCCCCCC/C=C\CCCCCCC(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)O
InChIInChI=1S/C32H48NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-32(34)33-31(27-38(35,36)37)26-28-22-24-30(25-23-28)29-19-16-15-17-20-29/h9-10,15-17,19-20,22-25,31H,2-8,11-14,18,21,26-27H2,1H3,(H,33,34)(H2,35,36,37)/b10-9-/t31-/m1/s1
InChIKeyILDWVYINAKKTSC-HWNQJZBBSA-N
XLogP8.21
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.71
LogP ≤ 58.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}

Analyze [(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-phenylphenyl)propyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-iodophenyl)propyl]phosphonic acid
CID 11342338
[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
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
[(2R)-2-(octadec-9-enoylamino)-4-phenylbutyl] dihydrogen phosphate
CID 91053074
(9Z,12Z)-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]octadeca-9,12-dienamide
CID 6436044
[(2R)-3-(4-iodophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propyl] phosphate
CID 58787917
[(2R)-3-(benzylamino)-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate
CID 58787914
(2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid
CID 6709846

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-phenylphenyl)propyl]phosphonic acid?
The IUPAC name of [(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-phenylphenyl)propyl]phosphonic acid (CID 11376163) is [(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-phenylphenyl)propyl]phosphonic acid.
What is the SMILES notation for [(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-phenylphenyl)propyl]phosphonic acid?
The canonical SMILES for [(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-phenylphenyl)propyl]phosphonic acid is CCCCCCCC/C=C\CCCCCCC(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)O.
What is the InChIKey of [(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-phenylphenyl)propyl]phosphonic acid?
The InChIKey is ILDWVYINAKKTSC-HWNQJZBBSA-N. The full InChI is InChI=1S/C32H48NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-32(34)33-31(27-38(35,36)37)26-28-22-24-30(25-23-28)29-19-16-15-17-20-29/h9-10,15-17,19-20,22-25,31H,2-8,11-14,18,21,26-27H2,1H3,(H,33,34)(H2,35,36,37)/b10-9-/t31-/m1/s1.
What are the key properties of [(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-phenylphenyl)propyl]phosphonic acid?
[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-phenylphenyl)propyl]phosphonic acid has a molecular weight of 541.71 g/mol, XLogP of 8.21, 20 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-phenylphenyl)propyl]phosphonic acid is sourced from PubChem (CID 11376163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).