hexyl 3-[4-[ethoxy(methyl)phosphoryl]oxyphenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate

C28H40NO7P — CID 20657048

IUPAChexyl 3-[4-[ethoxy(methyl)phosphoryl]oxyphenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate
SMILESCCCCCCOC(=O)C(Cc1ccc(OP(C)(=O)OCC)cc1)NC(=O)CCc1ccc(OC)cc1
InChIInChI=1S/C28H40NO7P/c1-5-7-8-9-20-34-28(31)26(29-27(30)19-14-22-10-15-24(33-3)16-11-22)21-23-12-17-25(18-13-23)36-37(4,32)35-6-2/h10-13,15-18,26H,5-9,14,19-21H2,1-4H3,(H,29,30)
InChIKeyOZKQKCMIARSUMT-UHFFFAOYSA-N
MW533.60 g/mol
LogP5.72
Rot. Bonds17

About hexyl 3-[4-[ethoxy(methyl)phosphoryl]oxyphenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate

hexyl 3-[4-[ethoxy(methyl)phosphoryl]oxyphenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate (PubChem CID 20657048) has the molecular formula C28H40NO7P and a molecular weight of 533.60 g/mol. Its IUPAC name is hexyl 3-[4-[ethoxy(methyl)phosphoryl]oxyphenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate.

Molecular Properties

Compound Namehexyl 3-[4-[ethoxy(methyl)phosphoryl]oxyphenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate
PubChem CID20657048
Molecular FormulaC28H40NO7P
Molecular Weight533.60 g/mol
Exact Mass533.25
IUPAC Namehexyl 3-[4-[ethoxy(methyl)phosphoryl]oxyphenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate
SMILESCCCCCCOC(=O)C(Cc1ccc(OP(C)(=O)OCC)cc1)NC(=O)CCc1ccc(OC)cc1
InChIInChI=1S/C28H40NO7P/c1-5-7-8-9-20-34-28(31)26(29-27(30)19-14-22-10-15-24(33-3)16-11-22)21-23-12-17-25(18-13-23)36-37(4,32)35-6-2/h10-13,15-18,26H,5-9,14,19-21H2,1-4H3,(H,29,30)
InChIKeyOZKQKCMIARSUMT-UHFFFAOYSA-N
XLogP5.72
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;propan-2-one
CID 159061553
docosyl 2-[3-(4-hydroxy-3,5-diiodophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanoate
CID 58596401
N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 166986016
butyl (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoate
CID 10737366
ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate
CID 89233944
diphosphanyl 3-[4-(4-acetyloxybutoxycarbonyloxy)phenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;vanadium
CID 58651894
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid
CID 107563743
octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 56675782
N-butan-2-yl-3-(4-methoxyphenyl)propanamide
CID 4681975
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
[10-[(1-decoxy-1-oxo-3-phenylpropan-2-yl)amino]-10-oxodecyl]-trimethylazanium
CID 101032625
[4-[(2R)-2-(hexadecanoylamino)propyl]phenyl] dihydrogen phosphate
CID 70644711

Frequently Asked Questions

What is the IUPAC name of hexyl 3-[4-[ethoxy(methyl)phosphoryl]oxyphenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate?
The IUPAC name of hexyl 3-[4-[ethoxy(methyl)phosphoryl]oxyphenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate (CID 20657048) is hexyl 3-[4-[ethoxy(methyl)phosphoryl]oxyphenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate.
What is the SMILES notation for hexyl 3-[4-[ethoxy(methyl)phosphoryl]oxyphenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate?
The canonical SMILES for hexyl 3-[4-[ethoxy(methyl)phosphoryl]oxyphenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate is CCCCCCOC(=O)C(Cc1ccc(OP(C)(=O)OCC)cc1)NC(=O)CCc1ccc(OC)cc1.
What is the InChIKey of hexyl 3-[4-[ethoxy(methyl)phosphoryl]oxyphenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate?
The InChIKey is OZKQKCMIARSUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40NO7P/c1-5-7-8-9-20-34-28(31)26(29-27(30)19-14-22-10-15-24(33-3)16-11-22)21-23-12-17-25(18-13-23)36-37(4,32)35-6-2/h10-13,15-18,26H,5-9,14,19-21H2,1-4H3,(H,29,30).
What are the key properties of hexyl 3-[4-[ethoxy(methyl)phosphoryl]oxyphenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate?
hexyl 3-[4-[ethoxy(methyl)phosphoryl]oxyphenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate has a molecular weight of 533.60 g/mol, XLogP of 5.72, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-[4-[ethoxy(methyl)phosphoryl]oxyphenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate is sourced from PubChem (CID 20657048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).