3-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]butanoic acid

C12H17NO4 — CID 110836763

IUPAC3-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]butanoic acid
SMILESCc1ccc(C(=O)N(C)C(C(=O)O)C(C)C)o1
InChIInChI=1S/C12H17NO4/c1-7(2)10(12(15)16)13(4)11(14)9-6-5-8(3)17-9/h5-7,10H,1-4H3,(H,15,16)
InChIKeySMOSPFJORGYCLH-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.77
Rot. Bonds4

About 3-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]butanoic acid

3-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]butanoic acid (PubChem CID 110836763) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]butanoic acid
PubChem CID110836763
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]butanoic acid
SMILESCc1ccc(C(=O)N(C)C(C(=O)O)C(C)C)o1
InChIInChI=1S/C12H17NO4/c1-7(2)10(12(15)16)13(4)11(14)9-6-5-8(3)17-9/h5-7,10H,1-4H3,(H,15,16)
InChIKeySMOSPFJORGYCLH-UHFFFAOYSA-N
XLogP1.77
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]pentanoic acid
CID 110836764
N-[1-(1-benzofuran-2-yl)ethyl]-N,5-dimethylfuran-2-carboxamide
CID 46551065
3-methyl-2-[methyl-(4-methyl-1,3-oxazole-5-carbonyl)amino]butanoic acid
CID 110835489
5-methyl-N,N-bis(3-methylbutyl)furan-2-carboxamide
CID 112771490
N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylfuran-2-carboxamide
CID 43572981
N-[(2R)-2-(dimethylamino)propyl]-5-methylfuran-2-carboxamide
CID 94096526
potassium 5-methylfuran-2-carboxylate
CID 90487955
N-(5-aminopentyl)-N,5-dimethylfuran-2-carboxamide
CID 107206681
N-[[1-(aminomethyl)cyclobutyl]methyl]-N,5-dimethylfuran-2-carboxamide
CID 115272187
N-(3-bromopropyl)-5-methyl-N-propan-2-ylfuran-2-carboxamide
CID 80662286
N-(2-aminoethyl)-N-(2,2-difluoroethyl)-5-methylfuran-2-carboxamide
CID 107493288
methyl 2-[methyl-(5-methylfuran-2-carbonyl)amino]acetate
CID 43407543

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]butanoic acid (CID 110836763) is 3-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]butanoic acid is Cc1ccc(C(=O)N(C)C(C(=O)O)C(C)C)o1.
What is the InChIKey of 3-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]butanoic acid?
The InChIKey is SMOSPFJORGYCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-7(2)10(12(15)16)13(4)11(14)9-6-5-8(3)17-9/h5-7,10H,1-4H3,(H,15,16).
What are the key properties of 3-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]butanoic acid?
3-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]butanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[methyl-(5-methylfuran-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 110836763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).