3-(aminomethyl)-4-(furan-2-yl)butanoic acid;ethanol;3-(furan-2-ylmethyl)pentanoic acid;methane

C22H37NO7 — CID 160766687

IUPAC3-(aminomethyl)-4-(furan-2-yl)butanoic acid;ethanol;3-(furan-2-ylmethyl)pentanoic acid;methane
SMILESC.CCC(CC(=O)O)Cc1ccco1.CCO.NCC(CC(=O)O)Cc1ccco1
InChIInChI=1S/C10H14O3.C9H13NO3.C2H6O.CH4/c1-2-8(7-10(11)12)6-9-4-3-5-13-9;10-6-7(5-9(11)12)4-8-2-1-3-13-8;1-2-3;/h3-5,8H,2,6-7H2,1H3,(H,11,12);1-3,7H,4-6,10H2,(H,11,12);3H,2H2,1H3;1H4
InChIKeyRYTSGEAHEAUQNW-UHFFFAOYSA-N
MW427.54 g/mol
LogP3.83
Rot. Bonds10

About 3-(aminomethyl)-4-(furan-2-yl)butanoic acid;ethanol;3-(furan-2-ylmethyl)pentanoic acid;methane

3-(aminomethyl)-4-(furan-2-yl)butanoic acid;ethanol;3-(furan-2-ylmethyl)pentanoic acid;methane (PubChem CID 160766687) has the molecular formula C22H37NO7 and a molecular weight of 427.54 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(furan-2-yl)butanoic acid;ethanol;3-(furan-2-ylmethyl)pentanoic acid;methane.

Molecular Properties

Compound Name3-(aminomethyl)-4-(furan-2-yl)butanoic acid;ethanol;3-(furan-2-ylmethyl)pentanoic acid;methane
PubChem CID160766687
Molecular FormulaC22H37NO7
Molecular Weight427.54 g/mol
Exact Mass427.26
IUPAC Name3-(aminomethyl)-4-(furan-2-yl)butanoic acid;ethanol;3-(furan-2-ylmethyl)pentanoic acid;methane
SMILESC.CCC(CC(=O)O)Cc1ccco1.CCO.NCC(CC(=O)O)Cc1ccco1
InChIInChI=1S/C10H14O3.C9H13NO3.C2H6O.CH4/c1-2-8(7-10(11)12)6-9-4-3-5-13-9;10-6-7(5-9(11)12)4-8-2-1-3-13-8;1-2-3;/h3-5,8H,2,6-7H2,1H3,(H,11,12);1-3,7H,4-6,10H2,(H,11,12);3H,2H2,1H3;1H4
InChIKeyRYTSGEAHEAUQNW-UHFFFAOYSA-N
XLogP3.83
TPSA147.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(furan-2-yl)butanoic acid;ethanol;3-(furan-2-ylmethyl)pentanoic acid;methane?
The IUPAC name of 3-(aminomethyl)-4-(furan-2-yl)butanoic acid;ethanol;3-(furan-2-ylmethyl)pentanoic acid;methane (CID 160766687) is 3-(aminomethyl)-4-(furan-2-yl)butanoic acid;ethanol;3-(furan-2-ylmethyl)pentanoic acid;methane.
What is the SMILES notation for 3-(aminomethyl)-4-(furan-2-yl)butanoic acid;ethanol;3-(furan-2-ylmethyl)pentanoic acid;methane?
The canonical SMILES for 3-(aminomethyl)-4-(furan-2-yl)butanoic acid;ethanol;3-(furan-2-ylmethyl)pentanoic acid;methane is C.CCC(CC(=O)O)Cc1ccco1.CCO.NCC(CC(=O)O)Cc1ccco1.
What is the InChIKey of 3-(aminomethyl)-4-(furan-2-yl)butanoic acid;ethanol;3-(furan-2-ylmethyl)pentanoic acid;methane?
The InChIKey is RYTSGEAHEAUQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3.C9H13NO3.C2H6O.CH4/c1-2-8(7-10(11)12)6-9-4-3-5-13-9;10-6-7(5-9(11)12)4-8-2-1-3-13-8;1-2-3;/h3-5,8H,2,6-7H2,1H3,(H,11,12);1-3,7H,4-6,10H2,(H,11,12);3H,2H2,1H3;1H4.
What are the key properties of 3-(aminomethyl)-4-(furan-2-yl)butanoic acid;ethanol;3-(furan-2-ylmethyl)pentanoic acid;methane?
3-(aminomethyl)-4-(furan-2-yl)butanoic acid;ethanol;3-(furan-2-ylmethyl)pentanoic acid;methane has a molecular weight of 427.54 g/mol, XLogP of 3.83, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-(furan-2-yl)butanoic acid;ethanol;3-(furan-2-ylmethyl)pentanoic acid;methane is sourced from PubChem (CID 160766687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).