(2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate

C15H12N3O6- — CID 7266696

IUPAC(2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate
SMILESO=C([O-])[C@@H](Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O6/c19-15(20)13(8-10-4-2-1-3-5-10)16-12-7-6-11(17(21)22)9-14(12)18(23)24/h1-7,9,13,16H,8H2,(H,19,20)/p-1/t13-/m1/s1
InChIKeyHJQHTLAEPSKXQJ-CYBMUJFWSA-M
MW330.28 g/mol
LogP1.28
Rot. Bonds7

About (2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate

(2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate (PubChem CID 7266696) has the molecular formula C15H12N3O6- and a molecular weight of 330.28 g/mol. Its IUPAC name is (2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate.

Molecular Properties

Compound Name(2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate
PubChem CID7266696
Molecular FormulaC15H12N3O6-
Molecular Weight330.28 g/mol
Exact Mass330.07
IUPAC Name(2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate
SMILESO=C([O-])[C@@H](Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O6/c19-15(20)13(8-10-4-2-1-3-5-10)16-12-7-6-11(17(21)22)9-14(12)18(23)24/h1-7,9,13,16H,8H2,(H,19,20)/p-1/t13-/m1/s1
InChIKeyHJQHTLAEPSKXQJ-CYBMUJFWSA-M
XLogP1.28
TPSA138.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 51.28
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 (2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate 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 2-[[2-(2,4-dinitroanilino)-3-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 3697302
(2S)-2-[[2-(2,4-dinitroanilino)acetyl]amino]-3-phenylpropanoic acid
CID 170439782
3-(2,4-dinitroanilino)-1-phenylbutan-2-ol
CID 133400322
(2R)-2-(2,4-dinitroanilino)butanedioic acid
CID 15593838
(2R)-2-(2-cyano-4-nitroanilino)-N,N-dimethyl-3-phenylpropanamide
CID 97327701
2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoic acid;hydrate
CID 45049886
6-amino-2-(2,4-dinitroanilino)hexanoic acid;hydrochloride
CID 134346252
(2R)-2-(2,4-dinitroanilino)-N-methyl-2-phenylacetamide
CID 51984141
ethyl 2-(2-nitroanilino)-3-phenylpropanoate
CID 175081818
N-(3-amino-3-oxopropyl)-2-(4-cyano-2-nitroanilino)-3-phenylpropanamide
CID 71908166
2-(2,4-dinitroanilino)acetate
CID 4738135
(2,4-dinitrophenyl)carbamic acid
CID 154114547

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate?
The IUPAC name of (2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate (CID 7266696) is (2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate.
What is the SMILES notation for (2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate?
The canonical SMILES for (2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate is O=C([O-])[C@@H](Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate?
The InChIKey is HJQHTLAEPSKXQJ-CYBMUJFWSA-M. The full InChI is InChI=1S/C15H13N3O6/c19-15(20)13(8-10-4-2-1-3-5-10)16-12-7-6-11(17(21)22)9-14(12)18(23)24/h1-7,9,13,16H,8H2,(H,19,20)/p-1/t13-/m1/s1.
What are the key properties of (2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate?
(2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate has a molecular weight of 330.28 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate is sourced from PubChem (CID 7266696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).