(2R)-3,3-dimethyl-2-[(5-nitrofuran-2-carbonyl)amino]butanoic acid

C11H14N2O6 — CID 93054958

IUPAC(2R)-3,3-dimethyl-2-[(5-nitrofuran-2-carbonyl)amino]butanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])o1)C(=O)O
InChIInChI=1S/C11H14N2O6/c1-11(2,3)8(10(15)16)12-9(14)6-4-5-7(19-6)13(17)18/h4-5,8H,1-3H3,(H,12,14)(H,15,16)/t8-/m0/s1
InChIKeyHRYKXTCEHGEOPV-QMMMGPOBSA-N
MW270.24 g/mol
LogP1.42
Rot. Bonds4

About (2R)-3,3-dimethyl-2-[(5-nitrofuran-2-carbonyl)amino]butanoic acid

(2R)-3,3-dimethyl-2-[(5-nitrofuran-2-carbonyl)amino]butanoic acid (PubChem CID 93054958) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is (2R)-3,3-dimethyl-2-[(5-nitrofuran-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3,3-dimethyl-2-[(5-nitrofuran-2-carbonyl)amino]butanoic acid
PubChem CID93054958
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Name(2R)-3,3-dimethyl-2-[(5-nitrofuran-2-carbonyl)amino]butanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])o1)C(=O)O
InChIInChI=1S/C11H14N2O6/c1-11(2,3)8(10(15)16)12-9(14)6-4-5-7(19-6)13(17)18/h4-5,8H,1-3H3,(H,12,14)(H,15,16)/t8-/m0/s1
InChIKeyHRYKXTCEHGEOPV-QMMMGPOBSA-N
XLogP1.42
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 61144631
tert-butyl (2R)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate
CID 81003533
2-methyl-2-[(5-nitrofuran-2-carbonyl)amino]propanoic acid
CID 61261680
N-butan-2-yl-5-nitrofuran-2-carboxamide
CID 4273319
(2R)-2-[(5-ethylfuran-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 93054886
N'-methyl-5-nitrofuran-2-carbohydrazide
CID 3299962
N-(1-chloro-2-methylpropan-2-yl)-5-nitrofuran-2-carboxamide
CID 114295430
ethane;5-nitro-N-phenylfuran-2-carboxamide
CID 145187045
N-(4-hydroxy-4-phenylbutan-2-yl)-5-nitrofuran-2-carboxamide
CID 75381752
N-(1-amino-4-methylpentan-2-yl)-5-nitrofuran-2-carboxamide
CID 63887141
2-[(5-nitrofuran-2-carbonyl)amino]acetic acid
CID 2079408
2-hydroxy-4-[(5-nitrofuran-2-carbonyl)amino]butanoic acid
CID 114006197

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-dimethyl-2-[(5-nitrofuran-2-carbonyl)amino]butanoic acid?
The IUPAC name of (2R)-3,3-dimethyl-2-[(5-nitrofuran-2-carbonyl)amino]butanoic acid (CID 93054958) is (2R)-3,3-dimethyl-2-[(5-nitrofuran-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2R)-3,3-dimethyl-2-[(5-nitrofuran-2-carbonyl)amino]butanoic acid?
The canonical SMILES for (2R)-3,3-dimethyl-2-[(5-nitrofuran-2-carbonyl)amino]butanoic acid is CC(C)(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])o1)C(=O)O.
What is the InChIKey of (2R)-3,3-dimethyl-2-[(5-nitrofuran-2-carbonyl)amino]butanoic acid?
The InChIKey is HRYKXTCEHGEOPV-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14N2O6/c1-11(2,3)8(10(15)16)12-9(14)6-4-5-7(19-6)13(17)18/h4-5,8H,1-3H3,(H,12,14)(H,15,16)/t8-/m0/s1.
What are the key properties of (2R)-3,3-dimethyl-2-[(5-nitrofuran-2-carbonyl)amino]butanoic acid?
(2R)-3,3-dimethyl-2-[(5-nitrofuran-2-carbonyl)amino]butanoic acid has a molecular weight of 270.24 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-dimethyl-2-[(5-nitrofuran-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 93054958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).