(2R)-2-(2-fluoro-5-methyl-4-nitroanilino)-4-methylpentanoic acid

C13H17FN2O4 — CID 122049280

IUPAC(2R)-2-(2-fluoro-5-methyl-4-nitroanilino)-4-methylpentanoic acid
SMILESCc1cc(N[C@H](CC(C)C)C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O4/c1-7(2)4-11(13(17)18)15-10-5-8(3)12(16(19)20)6-9(10)14/h5-7,11,15H,4H2,1-3H3,(H,17,18)/t11-/m1/s1
InChIKeyHNXADYKCPUTJMH-LLVKDONJSA-N
MW284.29 g/mol
LogP2.95
Rot. Bonds6

About (2R)-2-(2-fluoro-5-methyl-4-nitroanilino)-4-methylpentanoic acid

(2R)-2-(2-fluoro-5-methyl-4-nitroanilino)-4-methylpentanoic acid (PubChem CID 122049280) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is (2R)-2-(2-fluoro-5-methyl-4-nitroanilino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-(2-fluoro-5-methyl-4-nitroanilino)-4-methylpentanoic acid
PubChem CID122049280
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name(2R)-2-(2-fluoro-5-methyl-4-nitroanilino)-4-methylpentanoic acid
SMILESCc1cc(N[C@H](CC(C)C)C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O4/c1-7(2)4-11(13(17)18)15-10-5-8(3)12(16(19)20)6-9(10)14/h5-7,11,15H,4H2,1-3H3,(H,17,18)/t11-/m1/s1
InChIKeyHNXADYKCPUTJMH-LLVKDONJSA-N
XLogP2.95
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.95
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

2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid
CID 62374033
(2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid
CID 120964560
4-methyl-2-(2-nitroanilino)pentanoic acid
CID 55207442
3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid
CID 114417820
2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid
CID 55133626
2-(4,5-dimethyl-2-nitroanilino)butanoic acid
CID 113292604
2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid
CID 63749513
2-N-(4-fluoro-5-methyl-2-nitrophenyl)-4-methylpentane-1,2-diamine
CID 103594176
4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid
CID 122062681
(2S)-4-methyl-2-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pentanoic acid
CID 120964539
2-N-(4-fluoro-5-methyl-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 103591616
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 61137775

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-fluoro-5-methyl-4-nitroanilino)-4-methylpentanoic acid?
The IUPAC name of (2R)-2-(2-fluoro-5-methyl-4-nitroanilino)-4-methylpentanoic acid (CID 122049280) is (2R)-2-(2-fluoro-5-methyl-4-nitroanilino)-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-(2-fluoro-5-methyl-4-nitroanilino)-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-(2-fluoro-5-methyl-4-nitroanilino)-4-methylpentanoic acid is Cc1cc(N[C@H](CC(C)C)C(=O)O)c(F)cc1[N+](=O)[O-].
What is the InChIKey of (2R)-2-(2-fluoro-5-methyl-4-nitroanilino)-4-methylpentanoic acid?
The InChIKey is HNXADYKCPUTJMH-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-7(2)4-11(13(17)18)15-10-5-8(3)12(16(19)20)6-9(10)14/h5-7,11,15H,4H2,1-3H3,(H,17,18)/t11-/m1/s1.
What are the key properties of (2R)-2-(2-fluoro-5-methyl-4-nitroanilino)-4-methylpentanoic acid?
(2R)-2-(2-fluoro-5-methyl-4-nitroanilino)-4-methylpentanoic acid has a molecular weight of 284.29 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-fluoro-5-methyl-4-nitroanilino)-4-methylpentanoic acid is sourced from PubChem (CID 122049280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).