methyl (2R)-2-[(2,4-dinitrobenzoyl)amino]propanoate

C11H11N3O7 — CID 2311576

IUPACmethyl (2R)-2-[(2,4-dinitrobenzoyl)amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O7/c1-6(11(16)21-2)12-10(15)8-4-3-7(13(17)18)5-9(8)14(19)20/h3-6H,1-2H3,(H,12,15)/t6-/m1/s1
InChIKeyVDPZUMTVVFBTCF-ZCFIWIBFSA-N
MW297.22 g/mol
LogP0.79
Rot. Bonds5

About methyl (2R)-2-[(2,4-dinitrobenzoyl)amino]propanoate

methyl (2R)-2-[(2,4-dinitrobenzoyl)amino]propanoate (PubChem CID 2311576) has the molecular formula C11H11N3O7 and a molecular weight of 297.22 g/mol. Its IUPAC name is methyl (2R)-2-[(2,4-dinitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2,4-dinitrobenzoyl)amino]propanoate
PubChem CID2311576
Molecular FormulaC11H11N3O7
Molecular Weight297.22 g/mol
Exact Mass297.06
IUPAC Namemethyl (2R)-2-[(2,4-dinitrobenzoyl)amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O7/c1-6(11(16)21-2)12-10(15)8-4-3-7(13(17)18)5-9(8)14(19)20/h3-6H,1-2H3,(H,12,15)/t6-/m1/s1
InChIKeyVDPZUMTVVFBTCF-ZCFIWIBFSA-N
XLogP0.79
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

dimethyl 2-(2,4-dinitrophenyl)propanedioate
CID 3744583
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate
CID 60638962
(2S)-2-[(2,4-dinitrobenzoyl)amino]butanoic acid
CID 71384663
methyl (2S)-2-(2,4-dinitrophenyl)propanoate
CID 57415967
N-(1-amino-1-oxopropan-2-yl)-2-(methylamino)-5-nitrobenzamide
CID 60698893
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
2-amino-N-[1-(methylamino)-1-oxopropan-2-yl]-5-nitrobenzamide
CID 62059014
methyl (2S)-2-[(2-chloro-5-nitropyridine-3-carbonyl)amino]propanoate
CID 103803511
dimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 5094834
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dinitrobenzamide
CID 98271867
amino 2,4-dinitrobenzoate
CID 171789666

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2,4-dinitrobenzoyl)amino]propanoate?
The IUPAC name of methyl (2R)-2-[(2,4-dinitrobenzoyl)amino]propanoate (CID 2311576) is methyl (2R)-2-[(2,4-dinitrobenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[(2,4-dinitrobenzoyl)amino]propanoate?
The canonical SMILES for methyl (2R)-2-[(2,4-dinitrobenzoyl)amino]propanoate is COC(=O)[C@@H](C)NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of methyl (2R)-2-[(2,4-dinitrobenzoyl)amino]propanoate?
The InChIKey is VDPZUMTVVFBTCF-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H11N3O7/c1-6(11(16)21-2)12-10(15)8-4-3-7(13(17)18)5-9(8)14(19)20/h3-6H,1-2H3,(H,12,15)/t6-/m1/s1.
What are the key properties of methyl (2R)-2-[(2,4-dinitrobenzoyl)amino]propanoate?
methyl (2R)-2-[(2,4-dinitrobenzoyl)amino]propanoate has a molecular weight of 297.22 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2,4-dinitrobenzoyl)amino]propanoate is sourced from PubChem (CID 2311576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).