methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate

C11H11N3O7 — CID 14178530

IUPACmethyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O7/c1-6(11(16)21-2)12-10(15)7-3-8(13(17)18)5-9(4-7)14(19)20/h3-6H,1-2H3,(H,12,15)/t6-/m1/s1
InChIKeyWBPRUTIZOCGSGB-ZCFIWIBFSA-N
MW297.22 g/mol
LogP0.79
Rot. Bonds5

About methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate

methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate (PubChem CID 14178530) has the molecular formula C11H11N3O7 and a molecular weight of 297.22 g/mol. Its IUPAC name is methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
PubChem CID14178530
Molecular FormulaC11H11N3O7
Molecular Weight297.22 g/mol
Exact Mass297.06
IUPAC Namemethyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O7/c1-6(11(16)21-2)12-10(15)7-3-8(13(17)18)5-9(4-7)14(19)20/h3-6H,1-2H3,(H,12,15)/t6-/m1/s1
InChIKeyWBPRUTIZOCGSGB-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'}

Analyze methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoate
CID 2305828
methyl (2R,3S)-2-[(3,5-dinitrobenzoyl)amino]-3-hydroxybutanoate
CID 11759213
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 101209605
methyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate
CID 78993944
methyl 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate
CID 607125
methyl 2-[(3,4-dichloro-5-nitrobenzoyl)amino]propanoate
CID 60654184
3,5-dinitro-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 14440643
methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate
CID 60701979
methyl (2R)-2-[(2,4-dinitrobenzoyl)amino]propanoate
CID 2311576
methyl (2S)-2-[(3,5-difluorobenzoyl)amino]propanoate
CID 47337377
methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2213237
N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide
CID 86117687

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate?
The IUPAC name of methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate (CID 14178530) is methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate?
The canonical SMILES for methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate is COC(=O)[C@@H](C)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate?
The InChIKey is WBPRUTIZOCGSGB-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H11N3O7/c1-6(11(16)21-2)12-10(15)7-3-8(13(17)18)5-9(4-7)14(19)20/h3-6H,1-2H3,(H,12,15)/t6-/m1/s1.
What are the key properties of methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate?
methyl (2R)-2-[(3,5-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-[(3,5-dinitrobenzoyl)amino]propanoate is sourced from PubChem (CID 14178530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).