(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid

C13H15FN2O5 — CID 61137775

IUPAC(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1F)C(=O)O
InChIInChI=1S/C13H15FN2O5/c1-7(2)5-11(13(18)19)15-12(17)9-6-8(16(20)21)3-4-10(9)14/h3-4,6-7,11H,5H2,1-2H3,(H,15,17)(H,18,19)/t11-/m0/s1
InChIKeyDKVXHKWPHDYAAL-NSHDSACASA-N
MW298.27 g/mol
LogP1.96
Rot. Bonds6

About (2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid

(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid (PubChem CID 61137775) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is (2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
PubChem CID61137775
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1F)C(=O)O
InChIInChI=1S/C13H15FN2O5/c1-7(2)5-11(13(18)19)15-12(17)9-6-8(16(20)21)3-4-10(9)14/h3-4,6-7,11H,5H2,1-2H3,(H,15,17)(H,18,19)/t11-/m0/s1
InChIKeyDKVXHKWPHDYAAL-NSHDSACASA-N
XLogP1.96
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.96
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-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808760
(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]propanoic acid
CID 54991135
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61153302
(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906248
3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808757
2-fluoro-N-(4-hydroxypentan-2-yl)-5-nitrobenzamide
CID 113376183
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
(2R)-2-[(5-acetamido-2-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 119363829
(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-methylpentanoic acid
CID 119363874
5-[(2-fluoro-5-nitrobenzoyl)amino]hexanoic acid
CID 82845763
(2S)-2-[[2-[(2-methoxy-5-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695276
N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluoro-5-nitrobenzamide
CID 61041847

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid (CID 61137775) is (2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1F)C(=O)O.
What is the InChIKey of (2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is DKVXHKWPHDYAAL-NSHDSACASA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-7(2)5-11(13(18)19)15-12(17)9-6-8(16(20)21)3-4-10(9)14/h3-4,6-7,11H,5H2,1-2H3,(H,15,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid?
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 298.27 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 61137775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).