[(2R)-3-(6-heptoxyhexylcarbamoylamino)-1-(2-methylpropoxy)-1-oxobutan-2-yl]-trimethylazanium formate

C26H53N3O6 — CID 142707323

IUPAC[(2R)-3-(6-heptoxyhexylcarbamoylamino)-1-(2-methylpropoxy)-1-oxobutan-2-yl]-trimethylazanium formate
SMILESCCCCCCCOCCCCCCNC(=O)NC(C)[C@H](C(=O)OCC(C)C)[N+](C)(C)C.O=C[O-]
InChIInChI=1S/C25H51N3O4.CH2O2/c1-8-9-10-12-15-18-31-19-16-13-11-14-17-26-25(30)27-22(4)23(28(5,6)7)24(29)32-20-21(2)3;2-1-3/h21-23H,8-20H2,1-7H3,(H-,26,27,30);1H,(H,2,3)/t22?,23-;/m1./s1
InChIKeyDMKXEPDKVSJYLA-DBCZNGTMSA-N
MW503.73 g/mol
LogP2.86
Rot. Bonds19

About [(2R)-3-(6-heptoxyhexylcarbamoylamino)-1-(2-methylpropoxy)-1-oxobutan-2-yl]-trimethylazanium formate

[(2R)-3-(6-heptoxyhexylcarbamoylamino)-1-(2-methylpropoxy)-1-oxobutan-2-yl]-trimethylazanium formate (PubChem CID 142707323) has the molecular formula C26H53N3O6 and a molecular weight of 503.73 g/mol. Its IUPAC name is [(2R)-3-(6-heptoxyhexylcarbamoylamino)-1-(2-methylpropoxy)-1-oxobutan-2-yl]-trimethylazanium formate.

Molecular Properties

Compound Name[(2R)-3-(6-heptoxyhexylcarbamoylamino)-1-(2-methylpropoxy)-1-oxobutan-2-yl]-trimethylazanium formate
PubChem CID142707323
Molecular FormulaC26H53N3O6
Molecular Weight503.73 g/mol
Exact Mass503.39
IUPAC Name[(2R)-3-(6-heptoxyhexylcarbamoylamino)-1-(2-methylpropoxy)-1-oxobutan-2-yl]-trimethylazanium formate
SMILESCCCCCCCOCCCCCCNC(=O)NC(C)[C@H](C(=O)OCC(C)C)[N+](C)(C)C.O=C[O-]
InChIInChI=1S/C25H51N3O4.CH2O2/c1-8-9-10-12-15-18-31-19-16-13-11-14-17-26-25(30)27-22(4)23(28(5,6)7)24(29)32-20-21(2)3;2-1-3/h21-23H,8-20H2,1-7H3,(H-,26,27,30);1H,(H,2,3)/t22?,23-;/m1./s1
InChIKeyDMKXEPDKVSJYLA-DBCZNGTMSA-N
XLogP2.86
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.73
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-butoxypropylcarbamoylamino)-2-methylbutanoic acid
CID 113481173
1-hexyl-3-propan-2-ylurea
CID 23264656
1-dodecyl-3-[1-(2-methoxyethoxy)propan-2-yl]urea
CID 130424651
2-(2-methoxyethoxy)ethyl 2-[6-[[1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]carbamoylamino]hexylcarbamoylamino]propanoate
CID 59345980
2-methylpropyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470454
2-methylpropyl 4-(2-octoxyethoxy)butanoate
CID 121470140
undecyl 6-(2-methylpropoxycarbonylamino)hexanoate
CID 91740915
(2R)-2-(3-propoxypropylcarbamoylamino)propanoic acid
CID 82943097
octadecyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate
CID 20837039
1-[(2S)-1-amino-3-ethoxypropan-2-yl]-3-tridecylurea
CID 167356495
(2S)-N-cyclopentyl-2-(pentylcarbamoylamino)propanamide
CID 94782979
2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium
CID 54158358

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(6-heptoxyhexylcarbamoylamino)-1-(2-methylpropoxy)-1-oxobutan-2-yl]-trimethylazanium formate?
The IUPAC name of [(2R)-3-(6-heptoxyhexylcarbamoylamino)-1-(2-methylpropoxy)-1-oxobutan-2-yl]-trimethylazanium formate (CID 142707323) is [(2R)-3-(6-heptoxyhexylcarbamoylamino)-1-(2-methylpropoxy)-1-oxobutan-2-yl]-trimethylazanium formate.
What is the SMILES notation for [(2R)-3-(6-heptoxyhexylcarbamoylamino)-1-(2-methylpropoxy)-1-oxobutan-2-yl]-trimethylazanium formate?
The canonical SMILES for [(2R)-3-(6-heptoxyhexylcarbamoylamino)-1-(2-methylpropoxy)-1-oxobutan-2-yl]-trimethylazanium formate is CCCCCCCOCCCCCCNC(=O)NC(C)[C@H](C(=O)OCC(C)C)[N+](C)(C)C.O=C[O-].
What is the InChIKey of [(2R)-3-(6-heptoxyhexylcarbamoylamino)-1-(2-methylpropoxy)-1-oxobutan-2-yl]-trimethylazanium formate?
The InChIKey is DMKXEPDKVSJYLA-DBCZNGTMSA-N. The full InChI is InChI=1S/C25H51N3O4.CH2O2/c1-8-9-10-12-15-18-31-19-16-13-11-14-17-26-25(30)27-22(4)23(28(5,6)7)24(29)32-20-21(2)3;2-1-3/h21-23H,8-20H2,1-7H3,(H-,26,27,30);1H,(H,2,3)/t22?,23-;/m1./s1.
What are the key properties of [(2R)-3-(6-heptoxyhexylcarbamoylamino)-1-(2-methylpropoxy)-1-oxobutan-2-yl]-trimethylazanium formate?
[(2R)-3-(6-heptoxyhexylcarbamoylamino)-1-(2-methylpropoxy)-1-oxobutan-2-yl]-trimethylazanium formate has a molecular weight of 503.73 g/mol, XLogP of 2.86, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(6-heptoxyhexylcarbamoylamino)-1-(2-methylpropoxy)-1-oxobutan-2-yl]-trimethylazanium formate is sourced from PubChem (CID 142707323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).