(2R)-2-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid

C11H10F2N2O5 — CID 107121611

IUPAC(2R)-2-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid
SMILESCC[C@@H](NC(=O)c1cc(F)cc([N+](=O)[O-])c1F)C(=O)O
InChIInChI=1S/C11H10F2N2O5/c1-2-7(11(17)18)14-10(16)6-3-5(12)4-8(9(6)13)15(19)20/h3-4,7H,2H2,1H3,(H,14,16)(H,17,18)/t7-/m1/s1
InChIKeyUZGGWHDBLGGSAW-SSDOTTSWSA-N
MW288.21 g/mol
LogP1.47
Rot. Bonds5

About (2R)-2-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid

(2R)-2-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid (PubChem CID 107121611) has the molecular formula C11H10F2N2O5 and a molecular weight of 288.21 g/mol. Its IUPAC name is (2R)-2-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid
PubChem CID107121611
Molecular FormulaC11H10F2N2O5
Molecular Weight288.21 g/mol
Exact Mass288.06
IUPAC Name(2R)-2-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid
SMILESCC[C@@H](NC(=O)c1cc(F)cc([N+](=O)[O-])c1F)C(=O)O
InChIInChI=1S/C11H10F2N2O5/c1-2-7(11(17)18)14-10(16)6-3-5(12)4-8(9(6)13)15(19)20/h3-4,7H,2H2,1H3,(H,14,16)(H,17,18)/t7-/m1/s1
InChIKeyUZGGWHDBLGGSAW-SSDOTTSWSA-N
XLogP1.47
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(1-aminobutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107122653
3-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid
CID 107121579
2,5-difluoro-N-(4-hydroxypentan-2-yl)-3-nitrobenzamide
CID 107122263
N-(1-amino-1-oxopropan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107121809
2,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 107122292
(2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 81454210
(2S)-2-[(2,4-dinitrobenzoyl)amino]butanoic acid
CID 71384663
2,5-difluoro-N-(1-methoxypentan-2-yl)-3-nitrobenzamide
CID 107122109
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
2-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808760
N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107121636
2,5-difluoro-N-(2-methylpentan-2-yl)-3-nitrobenzamide
CID 107122287

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid?
The IUPAC name of (2R)-2-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid (CID 107121611) is (2R)-2-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid.
What is the SMILES notation for (2R)-2-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid?
The canonical SMILES for (2R)-2-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid is CC[C@@H](NC(=O)c1cc(F)cc([N+](=O)[O-])c1F)C(=O)O.
What is the InChIKey of (2R)-2-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid?
The InChIKey is UZGGWHDBLGGSAW-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H10F2N2O5/c1-2-7(11(17)18)14-10(16)6-3-5(12)4-8(9(6)13)15(19)20/h3-4,7H,2H2,1H3,(H,14,16)(H,17,18)/t7-/m1/s1.
What are the key properties of (2R)-2-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid?
(2R)-2-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid has a molecular weight of 288.21 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid is sourced from PubChem (CID 107121611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).