(2R)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-3,3-dimethylbutanoic acid

C13H19NO4 — CID 113353004

IUPAC(2R)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-3,3-dimethylbutanoic acid
SMILESCc1cc(C(=O)N[C@@H](C(=O)O)C(C)(C)C)c(C)o1
InChIInChI=1S/C13H19NO4/c1-7-6-9(8(2)18-7)11(15)14-10(12(16)17)13(3,4)5/h6,10H,1-5H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyRRNHQDJLUXHRFY-JTQLQIEISA-N
MW253.30 g/mol
LogP2.13
Rot. Bonds3

About (2R)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-3,3-dimethylbutanoic acid

(2R)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 113353004) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2R)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-3,3-dimethylbutanoic acid
PubChem CID113353004
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(2R)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-3,3-dimethylbutanoic acid
SMILESCc1cc(C(=O)N[C@@H](C(=O)O)C(C)(C)C)c(C)o1
InChIInChI=1S/C13H19NO4/c1-7-6-9(8(2)18-7)11(15)14-10(12(16)17)13(3,4)5/h6,10H,1-5H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyRRNHQDJLUXHRFY-JTQLQIEISA-N
XLogP2.13
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dimethyl-N-(3-methylbutan-2-yl)furan-3-carboxamide
CID 18712127
(2R)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-hydroxybutanoic acid
CID 107823373
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 93054963
(2R)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoic acid
CID 93054926
(2S)-2-[(3,5-dimethylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144757
(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144938
(2R)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-phenylpropanoic acid
CID 801853
ethyl 2-[(2,5-dimethylfuran-3-carbonyl)amino]propanoate
CID 61343316
N-(3-hydroxy-4,4-dimethylpentyl)-2,5-dimethylfuran-3-carboxamide
CID 71689766
(2R)-2-(2-chlorophenyl)-2-[(2,5-dimethylfuran-3-carbonyl)amino]acetic acid
CID 107314250
N-(1-hydroxy-2-methylpropan-2-yl)-2,5-dimethylfuran-3-carboxamide
CID 43390484
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 47168017

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-3,3-dimethylbutanoic acid (CID 113353004) is (2R)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-3,3-dimethylbutanoic acid is Cc1cc(C(=O)N[C@@H](C(=O)O)C(C)(C)C)c(C)o1.
What is the InChIKey of (2R)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is RRNHQDJLUXHRFY-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19NO4/c1-7-6-9(8(2)18-7)11(15)14-10(12(16)17)13(3,4)5/h6,10H,1-5H3,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2R)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-3,3-dimethylbutanoic acid?
(2R)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 253.30 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 113353004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).