[(2S)-3-carboxy-2-(octoxycarbonylamino)propyl]-trimethylazanium

C16H33N2O4+ — CID 11034440

IUPAC[(2S)-3-carboxy-2-(octoxycarbonylamino)propyl]-trimethylazanium
SMILESCCCCCCCCOC(=O)N[C@@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C16H32N2O4/c1-5-6-7-8-9-10-11-22-16(21)17-14(12-15(19)20)13-18(2,3)4/h14H,5-13H2,1-4H3,(H-,17,19,20,21)/p+1/t14-/m0/s1
InChIKeyZTANFHVWOWCBLM-AWEZNQCLSA-O
MW317.45 g/mol
LogP2.62
Rot. Bonds12

About [(2S)-3-carboxy-2-(octoxycarbonylamino)propyl]-trimethylazanium

[(2S)-3-carboxy-2-(octoxycarbonylamino)propyl]-trimethylazanium (PubChem CID 11034440) has the molecular formula C16H33N2O4+ and a molecular weight of 317.45 g/mol. Its IUPAC name is [(2S)-3-carboxy-2-(octoxycarbonylamino)propyl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-3-carboxy-2-(octoxycarbonylamino)propyl]-trimethylazanium
PubChem CID11034440
Molecular FormulaC16H33N2O4+
Molecular Weight317.45 g/mol
Exact Mass317.24
IUPAC Name[(2S)-3-carboxy-2-(octoxycarbonylamino)propyl]-trimethylazanium
SMILESCCCCCCCCOC(=O)N[C@@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C16H32N2O4/c1-5-6-7-8-9-10-11-22-16(21)17-14(12-15(19)20)13-18(2,3)4/h14H,5-13H2,1-4H3,(H-,17,19,20,21)/p+1/t14-/m0/s1
InChIKeyZTANFHVWOWCBLM-AWEZNQCLSA-O
XLogP2.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-carboxy-2-(octoxycarbonylamino)propyl]-trimethylazanium?
The IUPAC name of [(2S)-3-carboxy-2-(octoxycarbonylamino)propyl]-trimethylazanium (CID 11034440) is [(2S)-3-carboxy-2-(octoxycarbonylamino)propyl]-trimethylazanium.
What is the SMILES notation for [(2S)-3-carboxy-2-(octoxycarbonylamino)propyl]-trimethylazanium?
The canonical SMILES for [(2S)-3-carboxy-2-(octoxycarbonylamino)propyl]-trimethylazanium is CCCCCCCCOC(=O)N[C@@H](CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(2S)-3-carboxy-2-(octoxycarbonylamino)propyl]-trimethylazanium?
The InChIKey is ZTANFHVWOWCBLM-AWEZNQCLSA-O. The full InChI is InChI=1S/C16H32N2O4/c1-5-6-7-8-9-10-11-22-16(21)17-14(12-15(19)20)13-18(2,3)4/h14H,5-13H2,1-4H3,(H-,17,19,20,21)/p+1/t14-/m0/s1.
What are the key properties of [(2S)-3-carboxy-2-(octoxycarbonylamino)propyl]-trimethylazanium?
[(2S)-3-carboxy-2-(octoxycarbonylamino)propyl]-trimethylazanium has a molecular weight of 317.45 g/mol, XLogP of 2.62, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-carboxy-2-(octoxycarbonylamino)propyl]-trimethylazanium is sourced from PubChem (CID 11034440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).