[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate

C11H12N2O5 — CID 33350919

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
SMILESCc1cccc([N+](=O)[O-])c1C(=O)O[C@@H](C)C(N)=O
InChIInChI=1S/C11H12N2O5/c1-6-4-3-5-8(13(16)17)9(6)11(15)18-7(2)10(12)14/h3-5,7H,1-2H3,(H2,12,14)/t7-/m0/s1
InChIKeyLMKNZIGKMWDXQS-ZETCQYMHSA-N
MW252.23 g/mol
LogP0.93
Rot. Bonds4

About [(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate

[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate (PubChem CID 33350919) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
PubChem CID33350919
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
SMILESCc1cccc([N+](=O)[O-])c1C(=O)O[C@@H](C)C(N)=O
InChIInChI=1S/C11H12N2O5/c1-6-4-3-5-8(13(16)17)9(6)11(15)18-7(2)10(12)14/h3-5,7H,1-2H3,(H2,12,14)/t7-/m0/s1
InChIKeyLMKNZIGKMWDXQS-ZETCQYMHSA-N
XLogP0.93
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.93
H-Bond Donors ≤ 51
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

(1-amino-1-oxopropan-2-yl) 2-methyl-6-nitrobenzoate
CID 42925765
[(2R)-1-(methylamino)-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
CID 33355015
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564478
(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
CID 10472648
propyl 2-methyl-6-nitrobenzoate
CID 43416519
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
CID 46660858
[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate
CID 97310488
[(2S)-1-amino-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2628577
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123
[(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-methyl-6-nitrobenzoate
CID 30091144
[(2R)-1-amino-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678346
N'-hydroxy-2-methyl-6-nitrobenzenecarboximidamide
CID 124679312

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate (CID 33350919) is [(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate is Cc1cccc([N+](=O)[O-])c1C(=O)O[C@@H](C)C(N)=O.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate?
The InChIKey is LMKNZIGKMWDXQS-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-6-4-3-5-8(13(16)17)9(6)11(15)18-7(2)10(12)14/h3-5,7H,1-2H3,(H2,12,14)/t7-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate?
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate has a molecular weight of 252.23 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate is sourced from PubChem (CID 33350919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).