2-amino-4-[2-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoic acid

C11H16N2O4 — CID 115181165

IUPAC2-amino-4-[2-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoic acid
SMILESCc1ccc(CCNC(=O)CC(N)C(=O)O)o1
InChIInChI=1S/C11H16N2O4/c1-7-2-3-8(17-7)4-5-13-10(14)6-9(12)11(15)16/h2-3,9H,4-6,12H2,1H3,(H,13,14)(H,15,16)
InChIKeyKNLRHSZWVMKWLZ-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.05
Rot. Bonds6

About 2-amino-4-[2-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoic acid

2-amino-4-[2-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoic acid (PubChem CID 115181165) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-amino-4-[2-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoic acid
PubChem CID115181165
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name2-amino-4-[2-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoic acid
SMILESCc1ccc(CCNC(=O)CC(N)C(=O)O)o1
InChIInChI=1S/C11H16N2O4/c1-7-2-3-8(17-7)4-5-13-10(14)6-9(12)11(15)16/h2-3,9H,4-6,12H2,1H3,(H,13,14)(H,15,16)
InChIKeyKNLRHSZWVMKWLZ-UHFFFAOYSA-N
XLogP0.05
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(5-methylfuran-2-yl)ethyl]propanamide
CID 110872482
3-chloro-N-[2-(5-methylfuran-2-yl)ethyl]propanamide
CID 115162657
3-(5-methylfuran-2-yl)-N-[3-[3-(5-methylfuran-2-yl)propanoylamino]propyl]propanamide
CID 4780000
methyl 2-[2-(5-methylfuran-2-yl)ethylcarbamoyl]butanoate
CID 115187971
(2S)-2-amino-4-oxo-4-(3-phenylpropylamino)butanoic acid
CID 67284376
1-(hydroxymethyl)-N-[2-(5-methylfuran-2-yl)ethyl]cyclopropane-1-carboxamide
CID 115182418
3-methyl-N-[(5-methylfuran-2-yl)methyl]butanamide
CID 110731621
2-amino-4-[2-(4-bromothiophen-2-yl)ethylamino]-4-oxobutanoic acid
CID 115181152
4-amino-N-[2-(5-methylfuran-2-yl)ethyl]cyclohexane-1-carboxamide
CID 115150584
1-[2-(5-methylfuran-2-yl)ethylamino]propan-2-one
CID 115235079
5-(aminomethyl)-N-[2-(5-methylfuran-2-yl)ethyl]pyridine-2-carboxamide
CID 115116752
N-[2-(5-methylfuran-2-yl)ethyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
CID 90651083

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 2-amino-4-[2-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoic acid (CID 115181165) is 2-amino-4-[2-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-4-[2-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 2-amino-4-[2-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoic acid is Cc1ccc(CCNC(=O)CC(N)C(=O)O)o1.
What is the InChIKey of 2-amino-4-[2-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoic acid?
The InChIKey is KNLRHSZWVMKWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-7-2-3-8(17-7)4-5-13-10(14)6-9(12)11(15)16/h2-3,9H,4-6,12H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-amino-4-[2-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoic acid?
2-amino-4-[2-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoic acid has a molecular weight of 240.26 g/mol, XLogP of 0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 115181165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).