[(2R)-3-carboxy-2-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]propyl]-trimethylazanium

C23H33N2O6+ — CID 25064470

IUPAC[(2R)-3-carboxy-2-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]propyl]-trimethylazanium
SMILESCCCc1ccc(OCc2cc(C(=O)N[C@H](CC(=O)O)C[N+](C)(C)C)co2)c(OC)c1
InChIInChI=1S/C23H32N2O6/c1-6-7-16-8-9-20(21(10-16)29-5)31-15-19-11-17(14-30-19)23(28)24-18(12-22(26)27)13-25(2,3)4/h8-11,14,18H,6-7,12-13,15H2,1-5H3,(H-,24,26,27,28)/p+1/t18-/m1/s1
InChIKeyQXTGNKHOWBSDKV-GOSISDBHSA-O
MW433.53 g/mol
LogP3.10
Rot. Bonds12

About [(2R)-3-carboxy-2-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]propyl]-trimethylazanium

[(2R)-3-carboxy-2-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]propyl]-trimethylazanium (PubChem CID 25064470) has the molecular formula C23H33N2O6+ and a molecular weight of 433.53 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]propyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]propyl]-trimethylazanium
PubChem CID25064470
Molecular FormulaC23H33N2O6+
Molecular Weight433.53 g/mol
Exact Mass433.23
IUPAC Name[(2R)-3-carboxy-2-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]propyl]-trimethylazanium
SMILESCCCc1ccc(OCc2cc(C(=O)N[C@H](CC(=O)O)C[N+](C)(C)C)co2)c(OC)c1
InChIInChI=1S/C23H32N2O6/c1-6-7-16-8-9-20(21(10-16)29-5)31-15-19-11-17(14-30-19)23(28)24-18(12-22(26)27)13-25(2,3)4/h8-11,14,18H,6-7,12-13,15H2,1-5H3,(H-,24,26,27,28)/p+1/t18-/m1/s1
InChIKeyQXTGNKHOWBSDKV-GOSISDBHSA-O
XLogP3.10
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]propyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]propyl]-trimethylazanium (CID 25064470) is [(2R)-3-carboxy-2-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]propyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]propyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]propyl]-trimethylazanium is CCCc1ccc(OCc2cc(C(=O)N[C@H](CC(=O)O)C[N+](C)(C)C)co2)c(OC)c1.
What is the InChIKey of [(2R)-3-carboxy-2-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]propyl]-trimethylazanium?
The InChIKey is QXTGNKHOWBSDKV-GOSISDBHSA-O. The full InChI is InChI=1S/C23H32N2O6/c1-6-7-16-8-9-20(21(10-16)29-5)31-15-19-11-17(14-30-19)23(28)24-18(12-22(26)27)13-25(2,3)4/h8-11,14,18H,6-7,12-13,15H2,1-5H3,(H-,24,26,27,28)/p+1/t18-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]propyl]-trimethylazanium?
[(2R)-3-carboxy-2-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]propyl]-trimethylazanium has a molecular weight of 433.53 g/mol, XLogP of 3.10, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]propyl]-trimethylazanium is sourced from PubChem (CID 25064470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).