methyl 2-[2-(2,4-dinitroanilino)propanoylamino]-4-methylpentanoate

C16H22N4O7 — CID 610925

IUPACmethyl 2-[2-(2,4-dinitroanilino)propanoylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C(C)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N4O7/c1-9(2)7-13(16(22)27-4)18-15(21)10(3)17-12-6-5-11(19(23)24)8-14(12)20(25)26/h5-6,8-10,13,17H,7H2,1-4H3,(H,18,21)
InChIKeyBWZLPMXSQVIFQS-UHFFFAOYSA-N
MW382.37 g/mol
LogP2.01
Rot. Bonds9

About methyl 2-[2-(2,4-dinitroanilino)propanoylamino]-4-methylpentanoate

methyl 2-[2-(2,4-dinitroanilino)propanoylamino]-4-methylpentanoate (PubChem CID 610925) has the molecular formula C16H22N4O7 and a molecular weight of 382.37 g/mol. Its IUPAC name is methyl 2-[2-(2,4-dinitroanilino)propanoylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[2-(2,4-dinitroanilino)propanoylamino]-4-methylpentanoate
PubChem CID610925
Molecular FormulaC16H22N4O7
Molecular Weight382.37 g/mol
Exact Mass382.15
IUPAC Namemethyl 2-[2-(2,4-dinitroanilino)propanoylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C(C)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N4O7/c1-9(2)7-13(16(22)27-4)18-15(21)10(3)17-12-6-5-11(19(23)24)8-14(12)20(25)26/h5-6,8-10,13,17H,7H2,1-4H3,(H,18,21)
InChIKeyBWZLPMXSQVIFQS-UHFFFAOYSA-N
XLogP2.01
TPSA153.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-[[2-(2,4-dinitroanilino)-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 165150338
methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate
CID 22295077
methyl 2-[[2-(2,4-dinitroanilino)-3-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 3697302
methyl (2R)-4-methyl-2-[4-(methylcarbamoyl)-2-nitroanilino]pentanoate
CID 95149393
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9339021
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9339014
2-N-(2,4-dinitrophenyl)propane-1,2-diamine
CID 63733385
2-(2,4-dinitroanilino)-3-methylbutanamide
CID 103801571
methyl (2R)-2-[(2,4-dinitrobenzoyl)amino]propanoate
CID 2311576
methyl 2-(4-methoxy-2-nitroanilino)propanoate
CID 43515163
(2R)-2-(2,4-dinitroanilino)butanedioic acid
CID 15593838
3-chloro-N-(2,4-dinitrophenyl)-2-methylpropanamide
CID 62727735

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,4-dinitroanilino)propanoylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[2-(2,4-dinitroanilino)propanoylamino]-4-methylpentanoate (CID 610925) is methyl 2-[2-(2,4-dinitroanilino)propanoylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[2-(2,4-dinitroanilino)propanoylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[2-(2,4-dinitroanilino)propanoylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)C(C)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[2-(2,4-dinitroanilino)propanoylamino]-4-methylpentanoate?
The InChIKey is BWZLPMXSQVIFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O7/c1-9(2)7-13(16(22)27-4)18-15(21)10(3)17-12-6-5-11(19(23)24)8-14(12)20(25)26/h5-6,8-10,13,17H,7H2,1-4H3,(H,18,21).
What are the key properties of methyl 2-[2-(2,4-dinitroanilino)propanoylamino]-4-methylpentanoate?
methyl 2-[2-(2,4-dinitroanilino)propanoylamino]-4-methylpentanoate has a molecular weight of 382.37 g/mol, XLogP of 2.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,4-dinitroanilino)propanoylamino]-4-methylpentanoate is sourced from PubChem (CID 610925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).