3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid

C19H22N2O6 — CID 118727453

IUPAC3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid
SMILESCc1oc(C(C)(C)C)cc1C(=O)NC(CC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O6/c1-11-14(9-16(27-11)19(2,3)4)18(24)20-15(10-17(22)23)12-6-5-7-13(8-12)21(25)26/h5-9,15H,10H2,1-4H3,(H,20,24)(H,22,23)
InChIKeyCXLWBDWOXGMOJR-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.74
Rot. Bonds6

About 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid

3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid (PubChem CID 118727453) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid
PubChem CID118727453
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid
SMILESCc1oc(C(C)(C)C)cc1C(=O)NC(CC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O6/c1-11-14(9-16(27-11)19(2,3)4)18(24)20-15(10-17(22)23)12-6-5-7-13(8-12)21(25)26/h5-9,15H,10H2,1-4H3,(H,20,24)(H,22,23)
InChIKeyCXLWBDWOXGMOJR-UHFFFAOYSA-N
XLogP3.74
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.74
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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Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid?
The IUPAC name of 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid (CID 118727453) is 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid?
The canonical SMILES for 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid is Cc1oc(C(C)(C)C)cc1C(=O)NC(CC(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid?
The InChIKey is CXLWBDWOXGMOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-11-14(9-16(27-11)19(2,3)4)18(24)20-15(10-17(22)23)12-6-5-7-13(8-12)21(25)26/h5-9,15H,10H2,1-4H3,(H,20,24)(H,22,23).
What are the key properties of 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid?
3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid has a molecular weight of 374.39 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 118727453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).