2-[(5-ethyl-4-methylfuran-2-carbonyl)amino]butanoic acid

C12H17NO4 — CID 120523298

IUPAC2-[(5-ethyl-4-methylfuran-2-carbonyl)amino]butanoic acid
SMILESCCc1oc(C(=O)NC(CC)C(=O)O)cc1C
InChIInChI=1S/C12H17NO4/c1-4-8(12(15)16)13-11(14)10-6-7(3)9(5-2)17-10/h6,8H,4-5H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyLMWIPFKVXBUIME-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.74
Rot. Bonds5

About 2-[(5-ethyl-4-methylfuran-2-carbonyl)amino]butanoic acid

2-[(5-ethyl-4-methylfuran-2-carbonyl)amino]butanoic acid (PubChem CID 120523298) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[(5-ethyl-4-methylfuran-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(5-ethyl-4-methylfuran-2-carbonyl)amino]butanoic acid
PubChem CID120523298
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-[(5-ethyl-4-methylfuran-2-carbonyl)amino]butanoic acid
SMILESCCc1oc(C(=O)NC(CC)C(=O)O)cc1C
InChIInChI=1S/C12H17NO4/c1-4-8(12(15)16)13-11(14)10-6-7(3)9(5-2)17-10/h6,8H,4-5H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyLMWIPFKVXBUIME-UHFFFAOYSA-N
XLogP1.74
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(5-ethyl-4-methylfuran-2-carbonyl)amino]hexanoic acid
CID 120614519
N,5-diethyl-4-methylfuran-2-carboxamide
CID 130645001
2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]butanoic acid
CID 119224238
N-[(1R,2S)-1-(dimethylamino)-1-phenylpropan-2-yl]-5-ethyl-4-methylfuran-2-carboxamide
CID 99785478
N-[(1S)-3-(dimethylamino)-3-oxo-1-phenylpropyl]-5-ethyl-4-methylfuran-2-carboxamide
CID 97226096
2-[[5-(4-ethylphenyl)furan-2-carbonyl]amino]butanoic acid
CID 119223716
N-(2-amino-1-cyclohexylethyl)-5-ethyl-4-methylfuran-2-carboxamide;hydrochloride
CID 119590238
(2R)-2-(furan-2-carbonylamino)butanoic acid
CID 858760
(2S)-2-[(5-methylfuran-3-carbonyl)amino]butanoic acid
CID 104978924
2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]butanoic acid
CID 119223538
(2R)-2-[(3-methylbenzoyl)amino]butanoic acid
CID 42255033
3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-4-methylbenzoic acid
CID 120522327

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-4-methylfuran-2-carbonyl)amino]butanoic acid?
The IUPAC name of 2-[(5-ethyl-4-methylfuran-2-carbonyl)amino]butanoic acid (CID 120523298) is 2-[(5-ethyl-4-methylfuran-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-[(5-ethyl-4-methylfuran-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-[(5-ethyl-4-methylfuran-2-carbonyl)amino]butanoic acid is CCc1oc(C(=O)NC(CC)C(=O)O)cc1C.
What is the InChIKey of 2-[(5-ethyl-4-methylfuran-2-carbonyl)amino]butanoic acid?
The InChIKey is LMWIPFKVXBUIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-8(12(15)16)13-11(14)10-6-7(3)9(5-2)17-10/h6,8H,4-5H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(5-ethyl-4-methylfuran-2-carbonyl)amino]butanoic acid?
2-[(5-ethyl-4-methylfuran-2-carbonyl)amino]butanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-4-methylfuran-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 120523298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).