2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-7-phenylheptanoic acid

C20H23N3O5 — CID 67838453

IUPAC2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-7-phenylheptanoic acid
SMILESCc1ccc([N+](=O)[O-])c(NC(CCC(N)C(=O)O)C(=O)Cc2ccccc2)c1
InChIInChI=1S/C20H23N3O5/c1-13-7-10-18(23(27)28)17(11-13)22-16(9-8-15(21)20(25)26)19(24)12-14-5-3-2-4-6-14/h2-7,10-11,15-16,22H,8-9,12,21H2,1H3,(H,25,26)
InChIKeyYOYVSNJHXLMUEP-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.69
Rot. Bonds10

About 2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-7-phenylheptanoic acid

2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-7-phenylheptanoic acid (PubChem CID 67838453) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-7-phenylheptanoic acid.

Molecular Properties

Compound Name2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-7-phenylheptanoic acid
PubChem CID67838453
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-7-phenylheptanoic acid
SMILESCc1ccc([N+](=O)[O-])c(NC(CCC(N)C(=O)O)C(=O)Cc2ccccc2)c1
InChIInChI=1S/C20H23N3O5/c1-13-7-10-18(23(27)28)17(11-13)22-16(9-8-15(21)20(25)26)19(24)12-14-5-3-2-4-6-14/h2-7,10-11,15-16,22H,8-9,12,21H2,1H3,(H,25,26)
InChIKeyYOYVSNJHXLMUEP-UHFFFAOYSA-N
XLogP2.69
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-9-phenylnon-7-enoic acid
CID 67838178
2-amino-6-(furan-2-yl)-5-(5-methyl-2-nitroanilino)-6-oxohexanoic acid
CID 67838462
(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
(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
2-amino-6-(2-nitroanilino)hexanoic acid
CID 67821509

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-7-phenylheptanoic acid?
The IUPAC name of 2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-7-phenylheptanoic acid (CID 67838453) is 2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-7-phenylheptanoic acid.
What is the SMILES notation for 2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-7-phenylheptanoic acid?
The canonical SMILES for 2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-7-phenylheptanoic acid is Cc1ccc([N+](=O)[O-])c(NC(CCC(N)C(=O)O)C(=O)Cc2ccccc2)c1.
What is the InChIKey of 2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-7-phenylheptanoic acid?
The InChIKey is YOYVSNJHXLMUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-13-7-10-18(23(27)28)17(11-13)22-16(9-8-15(21)20(25)26)19(24)12-14-5-3-2-4-6-14/h2-7,10-11,15-16,22H,8-9,12,21H2,1H3,(H,25,26).
What are the key properties of 2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-7-phenylheptanoic acid?
2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-7-phenylheptanoic acid has a molecular weight of 385.42 g/mol, XLogP of 2.69, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-7-phenylheptanoic acid is sourced from PubChem (CID 67838453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).