2-[butan-2-yl-[1-(5-methylfuran-2-yl)ethyl]amino]acetic acid

C13H21NO3 — CID 65058039

IUPAC2-[butan-2-yl-[1-(5-methylfuran-2-yl)ethyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(C)c1ccc(C)o1
InChIInChI=1S/C13H21NO3/c1-5-9(2)14(8-13(15)16)11(4)12-7-6-10(3)17-12/h6-7,9,11H,5,8H2,1-4H3,(H,15,16)
InChIKeyHTWQVBTUSKBLBF-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.83
Rot. Bonds6

About 2-[butan-2-yl-[1-(5-methylfuran-2-yl)ethyl]amino]acetic acid

2-[butan-2-yl-[1-(5-methylfuran-2-yl)ethyl]amino]acetic acid (PubChem CID 65058039) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-[butan-2-yl-[1-(5-methylfuran-2-yl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[1-(5-methylfuran-2-yl)ethyl]amino]acetic acid
PubChem CID65058039
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-[butan-2-yl-[1-(5-methylfuran-2-yl)ethyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(C)c1ccc(C)o1
InChIInChI=1S/C13H21NO3/c1-5-9(2)14(8-13(15)16)11(4)12-7-6-10(3)17-12/h6-7,9,11H,5,8H2,1-4H3,(H,15,16)
InChIKeyHTWQVBTUSKBLBF-UHFFFAOYSA-N
XLogP2.83
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[butan-2-yl-[(5-methylfuran-2-yl)methyl]amino]acetic acid
CID 60833890
2-[1-(4-bromophenyl)ethyl-butan-2-ylamino]acetic acid
CID 65057440
5-[1-[butan-2-yl(ethyl)amino]ethyl]furan-2-carboxylic acid
CID 79083835
2-[butan-2-yl(propan-2-yl)amino]acetic acid
CID 60839836
(3R)-3-(5-methylfuran-2-yl)butanoic acid
CID 28791563
3-methyl-2-(5-methylfuran-2-yl)pentanoic acid
CID 112708912
2-[1-(1,3-benzodioxol-5-yl)ethyl-butan-2-ylamino]acetic acid
CID 65062499
2-[butan-2-yl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]acetic acid
CID 65057985
N-ethyl-N-methyl-1-(5-methylfuran-2-yl)ethanamine
CID 130615257
2-[1-(5-methylfuran-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263950
(2S)-2-(5-methylfuran-2-yl)butan-1-ol
CID 58330576
2-[butan-2-yl(thiophen-2-ylmethyl)amino]acetic acid
CID 60833114

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[1-(5-methylfuran-2-yl)ethyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[1-(5-methylfuran-2-yl)ethyl]amino]acetic acid (CID 65058039) is 2-[butan-2-yl-[1-(5-methylfuran-2-yl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[1-(5-methylfuran-2-yl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[1-(5-methylfuran-2-yl)ethyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(C)c1ccc(C)o1.
What is the InChIKey of 2-[butan-2-yl-[1-(5-methylfuran-2-yl)ethyl]amino]acetic acid?
The InChIKey is HTWQVBTUSKBLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-9(2)14(8-13(15)16)11(4)12-7-6-10(3)17-12/h6-7,9,11H,5,8H2,1-4H3,(H,15,16).
What are the key properties of 2-[butan-2-yl-[1-(5-methylfuran-2-yl)ethyl]amino]acetic acid?
2-[butan-2-yl-[1-(5-methylfuran-2-yl)ethyl]amino]acetic acid has a molecular weight of 239.31 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[1-(5-methylfuran-2-yl)ethyl]amino]acetic acid is sourced from PubChem (CID 65058039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).