(2S)-4-methyl-2-(2-nitro-2-phenylhydrazinyl)pentanoic acid

C12H17N3O4 — CID 155092384

IUPAC(2S)-4-methyl-2-(2-nitro-2-phenylhydrazinyl)pentanoic acid
SMILESCC(C)C[C@H](NN(c1ccccc1)[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H17N3O4/c1-9(2)8-11(12(16)17)13-14(15(18)19)10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyPNODNVGZFGHJCC-NSHDSACASA-N
MW267.29 g/mol
LogP1.69
Rot. Bonds7

About (2S)-4-methyl-2-(2-nitro-2-phenylhydrazinyl)pentanoic acid

(2S)-4-methyl-2-(2-nitro-2-phenylhydrazinyl)pentanoic acid (PubChem CID 155092384) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is (2S)-4-methyl-2-(2-nitro-2-phenylhydrazinyl)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(2-nitro-2-phenylhydrazinyl)pentanoic acid
PubChem CID155092384
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name(2S)-4-methyl-2-(2-nitro-2-phenylhydrazinyl)pentanoic acid
SMILESCC(C)C[C@H](NN(c1ccccc1)[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H17N3O4/c1-9(2)8-11(12(16)17)13-14(15(18)19)10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyPNODNVGZFGHJCC-NSHDSACASA-N
XLogP1.69
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2,2-dibenzylhydrazinyl)-4-methylpentanoic acid
CID 72736743
4-methyl-2-(2-nitroanilino)pentanoic acid
CID 55207442
(2S)-4-methyl-2-[(3-nitroquinolin-2-yl)amino]pentanoic acid
CID 122050070
(2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid
CID 92860184
(2S)-2,4-dimethylpentanoic acid;2-(methylamino)-3-(N-methylanilino)propanoic acid
CID 142141703
(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid
CID 702569
1,4-dinitrobenzene;(2S)-2-formamido-4-methylpentanoic acid
CID 174283140
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoic acid
CID 76540409
(2S)-4-methyl-2-[[methyl-(2-methylphenyl)carbamoyl]amino]pentanoic acid
CID 78979220
(2S)-4-methyl-2-(2-phenylpropanoylamino)pentanoic acid
CID 114028706
2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid
CID 24761708

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(2-nitro-2-phenylhydrazinyl)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(2-nitro-2-phenylhydrazinyl)pentanoic acid (CID 155092384) is (2S)-4-methyl-2-(2-nitro-2-phenylhydrazinyl)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(2-nitro-2-phenylhydrazinyl)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(2-nitro-2-phenylhydrazinyl)pentanoic acid is CC(C)C[C@H](NN(c1ccccc1)[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(2-nitro-2-phenylhydrazinyl)pentanoic acid?
The InChIKey is PNODNVGZFGHJCC-NSHDSACASA-N. The full InChI is InChI=1S/C12H17N3O4/c1-9(2)8-11(12(16)17)13-14(15(18)19)10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(2-nitro-2-phenylhydrazinyl)pentanoic acid?
(2S)-4-methyl-2-(2-nitro-2-phenylhydrazinyl)pentanoic acid has a molecular weight of 267.29 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(2-nitro-2-phenylhydrazinyl)pentanoic acid is sourced from PubChem (CID 155092384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).