methyl 6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]hexanoate

C21H34NO7P — CID 118520617

IUPACmethyl 6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]hexanoate
SMILESCCOP(=O)(CCN(CCCCCC(=O)OC)C(=O)OCc1ccccc1)OCC
InChIInChI=1S/C21H34NO7P/c1-4-28-30(25,29-5-2)17-16-22(15-11-7-10-14-20(23)26-3)21(24)27-18-19-12-8-6-9-13-19/h6,8-9,12-13H,4-5,7,10-11,14-18H2,1-3H3
InChIKeyJHKWWOZNPVWEQJ-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.62
Rot. Bonds15

About methyl 6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]hexanoate

methyl 6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]hexanoate (PubChem CID 118520617) has the molecular formula C21H34NO7P and a molecular weight of 443.48 g/mol. Its IUPAC name is methyl 6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]hexanoate
PubChem CID118520617
Molecular FormulaC21H34NO7P
Molecular Weight443.48 g/mol
Exact Mass443.21
IUPAC Namemethyl 6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]hexanoate
SMILESCCOP(=O)(CCN(CCCCCC(=O)OC)C(=O)OCc1ccccc1)OCC
InChIInChI=1S/C21H34NO7P/c1-4-28-30(25,29-5-2)17-16-22(15-11-7-10-14-20(23)26-3)21(24)27-18-19-12-8-6-9-13-19/h6,8-9,12-13H,4-5,7,10-11,14-18H2,1-3H3
InChIKeyJHKWWOZNPVWEQJ-UHFFFAOYSA-N
XLogP4.62
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
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

methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate
CID 139381333
methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-methylhexanoate;methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-(propylamino)hexanoate;propanal
CID 157145079
4-O-benzyl 1-O-methyl (2R)-2-(2-diethoxyphosphorylethyl)butanedioate
CID 58153516
methyl 6-[benzoylcarbamoyl(3-phenylpropyl)amino]hexanoate
CID 59687104
benzyl 5-(dimethylamino)pentanoate
CID 66632292
methyl 8-phenylmethoxyoctanoate
CID 562206
methyl 3-[dodecanoyl(2-phenylethyl)amino]propanoate
CID 42702284
methyl 4-[ethyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]-4-oxobutanoate
CID 143198719
benzyl heptadecanoate
CID 522569
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
benzyl 6-[bis(2-phenylacetyl)amino]hexanoate
CID 21156409
benzyl N-hexadecyl-N-(2-hydroxyethyl)carbamate;trimethyl(2-phosphonooxyethyl)azanium
CID 70451894

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]hexanoate?
The IUPAC name of methyl 6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]hexanoate (CID 118520617) is methyl 6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]hexanoate?
The canonical SMILES for methyl 6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]hexanoate is CCOP(=O)(CCN(CCCCCC(=O)OC)C(=O)OCc1ccccc1)OCC.
What is the InChIKey of methyl 6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]hexanoate?
The InChIKey is JHKWWOZNPVWEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34NO7P/c1-4-28-30(25,29-5-2)17-16-22(15-11-7-10-14-20(23)26-3)21(24)27-18-19-12-8-6-9-13-19/h6,8-9,12-13H,4-5,7,10-11,14-18H2,1-3H3.
What are the key properties of methyl 6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]hexanoate?
methyl 6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]hexanoate has a molecular weight of 443.48 g/mol, XLogP of 4.62, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]hexanoate is sourced from PubChem (CID 118520617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).