(3R)-3-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]-4-(trimethylazaniumyl)butanoate

C23H32N2O6 — CID 25064469

IUPAC(3R)-3-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]-4-(trimethylazaniumyl)butanoate
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)/t18-/m1/s1
InChIKeyQXTGNKHOWBSDKV-GOSISDBHSA-N
MW432.52 g/mol
LogP1.76
Rot. Bonds12

About (3R)-3-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]-4-(trimethylazaniumyl)butanoate

(3R)-3-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]-4-(trimethylazaniumyl)butanoate (PubChem CID 25064469) has the molecular formula C23H32N2O6 and a molecular weight of 432.52 g/mol. Its IUPAC name is (3R)-3-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(3R)-3-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]-4-(trimethylazaniumyl)butanoate
PubChem CID25064469
Molecular FormulaC23H32N2O6
Molecular Weight432.52 g/mol
Exact Mass432.23
IUPAC Name(3R)-3-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]-4-(trimethylazaniumyl)butanoate
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)/t18-/m1/s1
InChIKeyQXTGNKHOWBSDKV-GOSISDBHSA-N
XLogP1.76
TPSA100.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-3-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]-4-(trimethylazaniumyl)butanoate with MolForge

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Related Compounds

[(2R)-3-carboxy-2-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]propyl]-trimethylazanium
CID 25064470
5-[(2-methoxyphenoxy)methyl]furan-3-carboxylate
CID 7446735
(3R)-3-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate
CID 58005209
1-[5-[(4-ethyl-2-methoxyphenoxy)methyl]furan-3-yl]-N-methylmethanamine
CID 107668479
(3R)-3-[[4-(2-phenylethynyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate
CID 68744388
1,2-dimethoxy-4-propylbenzene;methane
CID 159623020
(2,6-dimethylmorpholin-4-yl)-[5-[(2-methoxy-4-propylphenoxy)methyl]furan-2-yl]methanone
CID 25246431
methyl 2-(2-methoxy-5-propylphenyl)propanoate
CID 105497841
N-[[5-[(2-methoxy-4-methylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine
CID 62449573
3-[(4-ethyl-2-methoxyphenoxy)methyl]furan-2-carbohydrazide
CID 107668802
(3S)-3-[(3,4-dimethoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 6988874
ethyl (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoate
CID 52507615

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (3R)-3-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]-4-(trimethylazaniumyl)butanoate (CID 25064469) is (3R)-3-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (3R)-3-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (3R)-3-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]-4-(trimethylazaniumyl)butanoate 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 (3R)-3-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]-4-(trimethylazaniumyl)butanoate?
The InChIKey is QXTGNKHOWBSDKV-GOSISDBHSA-N. 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)/t18-/m1/s1.
What are the key properties of (3R)-3-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]-4-(trimethylazaniumyl)butanoate?
(3R)-3-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]-4-(trimethylazaniumyl)butanoate has a molecular weight of 432.52 g/mol, XLogP of 1.76, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-[(2-methoxy-4-propylphenoxy)methyl]furan-3-carbonyl]amino]-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 25064469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).