3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoic acid;ethyl 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoate

C24H34N2O10 — CID 162128156

IUPAC3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoic acid;ethyl 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccco1)C(=O)OCC.CCOC(=O)N(CCC(=O)O)Cc1ccco1
InChIInChI=1S/C13H19NO5.C11H15NO5/c1-3-17-12(15)7-8-14(13(16)18-4-2)10-11-6-5-9-19-11;1-2-16-11(15)12(6-5-10(13)14)8-9-4-3-7-17-9/h5-6,9H,3-4,7-8,10H2,1-2H3;3-4,7H,2,5-6,8H2,1H3,(H,13,14)
InChIKeyZIHUQLPEFXMSFK-UHFFFAOYSA-N
MW510.54 g/mol
LogP3.90
Rot. Bonds13

About 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoic acid;ethyl 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoate

3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoic acid;ethyl 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoate (PubChem CID 162128156) has the molecular formula C24H34N2O10 and a molecular weight of 510.54 g/mol. Its IUPAC name is 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoic acid;ethyl 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoate.

Molecular Properties

Compound Name3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoic acid;ethyl 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoate
PubChem CID162128156
Molecular FormulaC24H34N2O10
Molecular Weight510.54 g/mol
Exact Mass510.22
IUPAC Name3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoic acid;ethyl 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccco1)C(=O)OCC.CCOC(=O)N(CCC(=O)O)Cc1ccco1
InChIInChI=1S/C13H19NO5.C11H15NO5/c1-3-17-12(15)7-8-14(13(16)18-4-2)10-11-6-5-9-19-11;1-2-16-11(15)12(6-5-10(13)14)8-9-4-3-7-17-9/h5-6,9H,3-4,7-8,10H2,1-2H3;3-4,7H,2,5-6,8H2,1H3,(H,13,14)
InChIKeyZIHUQLPEFXMSFK-UHFFFAOYSA-N
XLogP3.90
TPSA148.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[benzhydrylcarbamothioyl(furan-2-ylmethyl)amino]propanoate
CID 5003649
3-[furan-2-ylmethyl(pentanoyl)amino]propanoic acid
CID 82323491
3-[ethyl-[ethyl(furan-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 61420879
ethyl 3-[furan-2-ylmethyl-[(4-methoxybenzoyl)carbamothioyl]amino]propanoate
CID 3858861
3-[[ethyl(furan-2-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 61420829
ethyl 3-[(2,5-dimethoxyphenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate
CID 3862055
ethyl 3-[(3-cyanophenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate
CID 3780932
3-[ethyl-[3-(furan-2-yl)propanoyl]amino]propanoic acid
CID 61008139
hydrazinyl 3-[furan-2-ylmethyl(methyl)amino]propanoate
CID 66338395
ethyl 3-[furan-2-ylmethyl-[5-[(2,4,6-trimethylphenyl)methyl]furan-2-carbonyl]amino]propanoate
CID 21046483
3-[cyclopropanecarbonyl(furan-2-ylmethyl)amino]propanoic acid
CID 82323935
3-[ethylsulfonyl(furan-2-ylmethyl)amino]propanoic acid
CID 50894680

Frequently Asked Questions

What is the IUPAC name of 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoic acid;ethyl 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoate?
The IUPAC name of 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoic acid;ethyl 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoate (CID 162128156) is 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoic acid;ethyl 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoate.
What is the SMILES notation for 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoic acid;ethyl 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoate?
The canonical SMILES for 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoic acid;ethyl 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoate is CCOC(=O)CCN(Cc1ccco1)C(=O)OCC.CCOC(=O)N(CCC(=O)O)Cc1ccco1.
What is the InChIKey of 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoic acid;ethyl 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoate?
The InChIKey is ZIHUQLPEFXMSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5.C11H15NO5/c1-3-17-12(15)7-8-14(13(16)18-4-2)10-11-6-5-9-19-11;1-2-16-11(15)12(6-5-10(13)14)8-9-4-3-7-17-9/h5-6,9H,3-4,7-8,10H2,1-2H3;3-4,7H,2,5-6,8H2,1H3,(H,13,14).
What are the key properties of 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoic acid;ethyl 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoate?
3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoic acid;ethyl 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoate has a molecular weight of 510.54 g/mol, XLogP of 3.90, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoic acid;ethyl 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoate is sourced from PubChem (CID 162128156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).