2-amino-6-(furan-2-yl)-5-(5-methyl-2-nitroanilino)-6-oxohexanoic acid

C17H19N3O6 — CID 67838462

IUPAC2-amino-6-(furan-2-yl)-5-(5-methyl-2-nitroanilino)-6-oxohexanoic acid
SMILESCc1ccc([N+](=O)[O-])c(NC(CCC(N)C(=O)O)C(=O)c2ccco2)c1
InChIInChI=1S/C17H19N3O6/c1-10-4-7-14(20(24)25)13(9-10)19-12(6-5-11(18)17(22)23)16(21)15-3-2-8-26-15/h2-4,7-9,11-12,19H,5-6,18H2,1H3,(H,22,23)
InChIKeySWUYAYYBVHYRQM-UHFFFAOYSA-N
MW361.35 g/mol
LogP2.35
Rot. Bonds9

About 2-amino-6-(furan-2-yl)-5-(5-methyl-2-nitroanilino)-6-oxohexanoic acid

2-amino-6-(furan-2-yl)-5-(5-methyl-2-nitroanilino)-6-oxohexanoic acid (PubChem CID 67838462) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is 2-amino-6-(furan-2-yl)-5-(5-methyl-2-nitroanilino)-6-oxohexanoic acid.

Molecular Properties

Compound Name2-amino-6-(furan-2-yl)-5-(5-methyl-2-nitroanilino)-6-oxohexanoic acid
PubChem CID67838462
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Name2-amino-6-(furan-2-yl)-5-(5-methyl-2-nitroanilino)-6-oxohexanoic acid
SMILESCc1ccc([N+](=O)[O-])c(NC(CCC(N)C(=O)O)C(=O)c2ccco2)c1
InChIInChI=1S/C17H19N3O6/c1-10-4-7-14(20(24)25)13(9-10)19-12(6-5-11(18)17(22)23)16(21)15-3-2-8-26-15/h2-4,7-9,11-12,19H,5-6,18H2,1H3,(H,22,23)
InChIKeySWUYAYYBVHYRQM-UHFFFAOYSA-N
XLogP2.35
TPSA148.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-7-phenylheptanoic acid
CID 67838453
(E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-9-phenylnon-7-enoic acid
CID 67838178
(E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxonon-7-enoic acid
CID 67838838
(2S)-2-amino-4-(5-methyl-2-nitroanilino)butanoic acid
CID 10491077
(2R)-2-(5-methyl-2-nitroanilino)propanoic acid
CID 120964446
tert-butyl 5-amino-6-hydroxy-2-(5-methyl-2-nitroanilino)-6-phenylhexanoate
CID 56984519
2-amino-N-(5-methyl-2-nitrophenyl)butanamide
CID 112557726
2-(5-fluoro-2-nitroanilino)pentanoic acid
CID 62373870
(2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide
CID 97327394
ethyl 3-(5-methyl-2-nitroanilino)butanoate
CID 133363378
2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid
CID 62374033
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486666

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(furan-2-yl)-5-(5-methyl-2-nitroanilino)-6-oxohexanoic acid?
The IUPAC name of 2-amino-6-(furan-2-yl)-5-(5-methyl-2-nitroanilino)-6-oxohexanoic acid (CID 67838462) is 2-amino-6-(furan-2-yl)-5-(5-methyl-2-nitroanilino)-6-oxohexanoic acid.
What is the SMILES notation for 2-amino-6-(furan-2-yl)-5-(5-methyl-2-nitroanilino)-6-oxohexanoic acid?
The canonical SMILES for 2-amino-6-(furan-2-yl)-5-(5-methyl-2-nitroanilino)-6-oxohexanoic acid is Cc1ccc([N+](=O)[O-])c(NC(CCC(N)C(=O)O)C(=O)c2ccco2)c1.
What is the InChIKey of 2-amino-6-(furan-2-yl)-5-(5-methyl-2-nitroanilino)-6-oxohexanoic acid?
The InChIKey is SWUYAYYBVHYRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6/c1-10-4-7-14(20(24)25)13(9-10)19-12(6-5-11(18)17(22)23)16(21)15-3-2-8-26-15/h2-4,7-9,11-12,19H,5-6,18H2,1H3,(H,22,23).
What are the key properties of 2-amino-6-(furan-2-yl)-5-(5-methyl-2-nitroanilino)-6-oxohexanoic acid?
2-amino-6-(furan-2-yl)-5-(5-methyl-2-nitroanilino)-6-oxohexanoic acid has a molecular weight of 361.35 g/mol, XLogP of 2.35, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(furan-2-yl)-5-(5-methyl-2-nitroanilino)-6-oxohexanoic acid is sourced from PubChem (CID 67838462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).