methyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-(methylamino)propanoate

C11H25N2O6P — CID 58731602

IUPACmethyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-(methylamino)propanoate
SMILESCNC(COP(=O)(O)OCCCCCCN)C(=O)OC
InChIInChI=1S/C11H25N2O6P/c1-13-10(11(14)17-2)9-19-20(15,16)18-8-6-4-3-5-7-12/h10,13H,3-9,12H2,1-2H3,(H,15,16)
InChIKeyHMOORUXGQRSZDR-UHFFFAOYSA-N
MW312.30 g/mol
LogP0.40
Rot. Bonds12

About methyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-(methylamino)propanoate

methyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-(methylamino)propanoate (PubChem CID 58731602) has the molecular formula C11H25N2O6P and a molecular weight of 312.30 g/mol. Its IUPAC name is methyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-(methylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-(methylamino)propanoate
PubChem CID58731602
Molecular FormulaC11H25N2O6P
Molecular Weight312.30 g/mol
Exact Mass312.15
IUPAC Namemethyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-(methylamino)propanoate
SMILESCNC(COP(=O)(O)OCCCCCCN)C(=O)OC
InChIInChI=1S/C11H25N2O6P/c1-13-10(11(14)17-2)9-19-20(15,16)18-8-6-4-3-5-7-12/h10,13H,3-9,12H2,1-2H3,(H,15,16)
InChIKeyHMOORUXGQRSZDR-UHFFFAOYSA-N
XLogP0.40
TPSA120.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 50.40
H-Bond Donors ≤ 53
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

tert-butyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86761159
6-aminohexyl hexadecyl hydrogen phosphate
CID 71341995
butyl hexyl hydrogen phosphate;dodecan-1-amine
CID 175403513
bis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine
CID 175403528
5-aminopentyl 2-(2-oxobutyl)icosyl hydrogen phosphate
CID 56980622
30-aminotriacontyl dihydrogen phosphate
CID 87681380
15-aminopentadecyl dihydrogen phosphate
CID 87683192
38-aminooctatriacontyl dihydrogen phosphate
CID 87686318
25-aminopentacosyl dihydrogen phosphate
CID 87681280
6-aminohexoxy(methyl)phosphinic acid;ethane
CID 166146480
bis(20-methylhenicosyl) hydrogen phosphate
CID 141458391
bis(12-methyltridecyl) hydrogen phosphate
CID 141458390

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-(methylamino)propanoate?
The IUPAC name of methyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-(methylamino)propanoate (CID 58731602) is methyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-(methylamino)propanoate.
What is the SMILES notation for methyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-(methylamino)propanoate?
The canonical SMILES for methyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-(methylamino)propanoate is CNC(COP(=O)(O)OCCCCCCN)C(=O)OC.
What is the InChIKey of methyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-(methylamino)propanoate?
The InChIKey is HMOORUXGQRSZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N2O6P/c1-13-10(11(14)17-2)9-19-20(15,16)18-8-6-4-3-5-7-12/h10,13H,3-9,12H2,1-2H3,(H,15,16).
What are the key properties of methyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-(methylamino)propanoate?
methyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-(methylamino)propanoate has a molecular weight of 312.30 g/mol, XLogP of 0.40, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-(methylamino)propanoate is sourced from PubChem (CID 58731602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).