4-amino-5-(2-fluoro-5-nitroanilino)-5-oxopentanoic acid

C11H12FN3O5 — CID 64896003

IUPAC4-amino-5-(2-fluoro-5-nitroanilino)-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H12FN3O5/c12-7-2-1-6(15(19)20)5-9(7)14-11(18)8(13)3-4-10(16)17/h1-2,5,8H,3-4,13H2,(H,14,18)(H,16,17)
InChIKeySVUOZKDFMZXMQT-UHFFFAOYSA-N
MW285.23 g/mol
LogP0.86
Rot. Bonds6

About 4-amino-5-(2-fluoro-5-nitroanilino)-5-oxopentanoic acid

4-amino-5-(2-fluoro-5-nitroanilino)-5-oxopentanoic acid (PubChem CID 64896003) has the molecular formula C11H12FN3O5 and a molecular weight of 285.23 g/mol. Its IUPAC name is 4-amino-5-(2-fluoro-5-nitroanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-(2-fluoro-5-nitroanilino)-5-oxopentanoic acid
PubChem CID64896003
Molecular FormulaC11H12FN3O5
Molecular Weight285.23 g/mol
Exact Mass285.08
IUPAC Name4-amino-5-(2-fluoro-5-nitroanilino)-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H12FN3O5/c12-7-2-1-6(15(19)20)5-9(7)14-11(18)8(13)3-4-10(16)17/h1-2,5,8H,3-4,13H2,(H,14,18)(H,16,17)
InChIKeySVUOZKDFMZXMQT-UHFFFAOYSA-N
XLogP0.86
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 50.86
H-Bond Donors ≤ 53
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

2-amino-N-(2-fluoro-5-nitrophenyl)butanamide
CID 60779876
(2S)-2-amino-N-(2-fluoro-5-nitrophenyl)-3,3-dimethylbutanamide
CID 61155225
(2S)-N-(2-fluoro-5-nitrophenyl)-2-methylbutanamide
CID 7270057
N-(2-fluoro-5-nitrophenyl)-2-methylpentanamide
CID 2905787
2-(aminomethyl)-N-(2-fluoro-5-nitrophenyl)butanamide
CID 65225442
3-[(2-fluoro-5-nitrophenyl)carbamoylamino]butanoic acid
CID 61197131
3-chloro-N-(2-fluoro-5-nitrophenyl)-2-methylpropanamide
CID 55110565
(2S)-2-amino-N-(2-fluoro-4-nitrophenyl)butanamide
CID 79023514
N,N'-bis(2-fluoro-5-nitrophenyl)pentanediamide
CID 3363812
4-(2-fluoro-5-nitroanilino)butanoic acid
CID 18073180
(2R)-2-[(2-fluoro-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80757769
N-(2-fluoro-5-nitrophenyl)butanamide
CID 909497

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-fluoro-5-nitroanilino)-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-(2-fluoro-5-nitroanilino)-5-oxopentanoic acid (CID 64896003) is 4-amino-5-(2-fluoro-5-nitroanilino)-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-(2-fluoro-5-nitroanilino)-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-(2-fluoro-5-nitroanilino)-5-oxopentanoic acid is NC(CCC(=O)O)C(=O)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 4-amino-5-(2-fluoro-5-nitroanilino)-5-oxopentanoic acid?
The InChIKey is SVUOZKDFMZXMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O5/c12-7-2-1-6(15(19)20)5-9(7)14-11(18)8(13)3-4-10(16)17/h1-2,5,8H,3-4,13H2,(H,14,18)(H,16,17).
What are the key properties of 4-amino-5-(2-fluoro-5-nitroanilino)-5-oxopentanoic acid?
4-amino-5-(2-fluoro-5-nitroanilino)-5-oxopentanoic acid has a molecular weight of 285.23 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-fluoro-5-nitroanilino)-5-oxopentanoic acid is sourced from PubChem (CID 64896003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).