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

C13H15N3O7 — CID 2305828

IUPACmethyl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C13H15N3O7/c1-7(2)11(13(18)23-3)14-12(17)8-4-9(15(19)20)6-10(5-8)16(21)22/h4-7,11H,1-3H3,(H,14,17)/t11-/m1/s1
InChIKeyRHAWIJIMMGELRY-LLVKDONJSA-N
MW325.28 g/mol
LogP1.43
Rot. Bonds6

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

methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoate (PubChem CID 2305828) has the molecular formula C13H15N3O7 and a molecular weight of 325.28 g/mol. Its IUPAC name is methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoate
PubChem CID2305828
Molecular FormulaC13H15N3O7
Molecular Weight325.28 g/mol
Exact Mass325.09
IUPAC Namemethyl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C13H15N3O7/c1-7(2)11(13(18)23-3)14-12(17)8-4-9(15(19)20)6-10(5-8)16(21)22/h4-7,11H,1-3H3,(H,14,17)/t11-/m1/s1
InChIKeyRHAWIJIMMGELRY-LLVKDONJSA-N
XLogP1.43
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 51.43
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

methyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate
CID 78993944
methyl (2R,3S)-2-[(3,5-dinitrobenzoyl)amino]-3-hydroxybutanoate
CID 11759213
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 40818518
methyl (2S)-3-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]butanoate
CID 27895848
methyl (2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 14122702
methyl 2-[(3,5-dihydroxybenzoyl)amino]-3-methylbutanoate
CID 113347317
N-[(2R)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-3,5-dinitrobenzamide
CID 14440645
methyl 2-[(3,5-difluorobenzoyl)amino]-3-methylbutanoate
CID 43406016
methyl 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate
CID 607125
N-[(2S,3R)-1-(ethoxyamino)-3-hydroxy-1-oxobutan-2-yl]-3,5-dinitrobenzamide
CID 101117262
methyl 3-methyl-2-[[5-(4-nitrophenyl)-1H-pyrrole-2-carbonyl]amino]butanoate
CID 141314134

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoate (CID 2305828) is methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoate is COC(=O)[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoate?
The InChIKey is RHAWIJIMMGELRY-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15N3O7/c1-7(2)11(13(18)23-3)14-12(17)8-4-9(15(19)20)6-10(5-8)16(21)22/h4-7,11H,1-3H3,(H,14,17)/t11-/m1/s1.
What are the key properties of methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoate?
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoate has a molecular weight of 325.28 g/mol, XLogP of 1.43, 6 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]-3-methylbutanoate is sourced from PubChem (CID 2305828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).