(E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-9-phenylnon-7-enoic acid

C22H25N3O5 — CID 67838178

IUPAC(E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-9-phenylnon-7-enoic acid
SMILESCc1ccc([N+](=O)[O-])c(NC(CCC(N)C(=O)O)C(=O)/C=C/Cc2ccccc2)c1
InChIInChI=1S/C22H25N3O5/c1-15-10-13-20(25(29)30)19(14-15)24-18(12-11-17(23)22(27)28)21(26)9-5-8-16-6-3-2-4-7-16/h2-7,9-10,13-14,17-18,24H,8,11-12,23H2,1H3,(H,27,28)/b9-5+
InChIKeyQNZACGAYTUYOJS-WEVVVXLNSA-N
MW411.46 g/mol
LogP3.24
Rot. Bonds11

About (E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-9-phenylnon-7-enoic acid

(E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-9-phenylnon-7-enoic acid (PubChem CID 67838178) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is (E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-9-phenylnon-7-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-9-phenylnon-7-enoic acid
PubChem CID67838178
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name(E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-9-phenylnon-7-enoic acid
SMILESCc1ccc([N+](=O)[O-])c(NC(CCC(N)C(=O)O)C(=O)/C=C/Cc2ccccc2)c1
InChIInChI=1S/C22H25N3O5/c1-15-10-13-20(25(29)30)19(14-15)24-18(12-11-17(23)22(27)28)21(26)9-5-8-16-6-3-2-4-7-16/h2-7,9-10,13-14,17-18,24H,8,11-12,23H2,1H3,(H,27,28)/b9-5+
InChIKeyQNZACGAYTUYOJS-WEVVVXLNSA-N
XLogP3.24
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxonon-7-enoic acid
CID 67838838
2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-7-phenylheptanoic acid
CID 67838453
2-amino-6-(furan-2-yl)-5-(5-methyl-2-nitroanilino)-6-oxohexanoic acid
CID 67838462
(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
3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid
CID 112557865
(2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide
CID 97327394
ethyl 3-(5-methyl-2-nitroanilino)butanoate
CID 133363378
ethyl 2-(2-nitroanilino)-3-phenylpropanoate
CID 175081818
2-(5-fluoro-2-nitroanilino)pentanoic acid
CID 62373870

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-9-phenylnon-7-enoic acid?
The IUPAC name of (E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-9-phenylnon-7-enoic acid (CID 67838178) is (E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-9-phenylnon-7-enoic acid.
What is the SMILES notation for (E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-9-phenylnon-7-enoic acid?
The canonical SMILES for (E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-9-phenylnon-7-enoic acid is Cc1ccc([N+](=O)[O-])c(NC(CCC(N)C(=O)O)C(=O)/C=C/Cc2ccccc2)c1.
What is the InChIKey of (E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-9-phenylnon-7-enoic acid?
The InChIKey is QNZACGAYTUYOJS-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-15-10-13-20(25(29)30)19(14-15)24-18(12-11-17(23)22(27)28)21(26)9-5-8-16-6-3-2-4-7-16/h2-7,9-10,13-14,17-18,24H,8,11-12,23H2,1H3,(H,27,28)/b9-5+.
What are the key properties of (E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-9-phenylnon-7-enoic acid?
(E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-9-phenylnon-7-enoic acid has a molecular weight of 411.46 g/mol, XLogP of 3.24, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-9-phenylnon-7-enoic acid is sourced from PubChem (CID 67838178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).