N-[(2R)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-3,5-dinitrobenzamide

C15H20N4O6 — CID 14440645

IUPACN-[(2R)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-3,5-dinitrobenzamide
SMILESCCCNC(=O)[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C15H20N4O6/c1-4-5-16-15(21)13(9(2)3)17-14(20)10-6-11(18(22)23)8-12(7-10)19(24)25/h6-9,13H,4-5H2,1-3H3,(H,16,21)(H,17,20)/t13-/m1/s1
InChIKeyTZTHLBFAVSIRHC-CYBMUJFWSA-N
MW352.35 g/mol
LogP1.78
Rot. Bonds8

About N-[(2R)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-3,5-dinitrobenzamide

N-[(2R)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-3,5-dinitrobenzamide (PubChem CID 14440645) has the molecular formula C15H20N4O6 and a molecular weight of 352.35 g/mol. Its IUPAC name is N-[(2R)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(2R)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-3,5-dinitrobenzamide
PubChem CID14440645
Molecular FormulaC15H20N4O6
Molecular Weight352.35 g/mol
Exact Mass352.14
IUPAC NameN-[(2R)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-3,5-dinitrobenzamide
SMILESCCCNC(=O)[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C15H20N4O6/c1-4-5-16-15(21)13(9(2)3)17-14(20)10-6-11(18(22)23)8-12(7-10)19(24)25/h6-9,13H,4-5H2,1-3H3,(H,16,21)(H,17,20)/t13-/m1/s1
InChIKeyTZTHLBFAVSIRHC-CYBMUJFWSA-N
XLogP1.78
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3,5-dinitro-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 14440643
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoate
CID 2305828
1-N-ethyl-5-nitro-3-N-propylbenzene-1,3-dicarboxamide
CID 90429043
N-hexan-3-yl-3,5-dinitrobenzamide
CID 140574363
4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]-3-nitrobenzamide
CID 9227826
N-[(2R)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]-3,5-dinitrobenzamide
CID 102217344
N-[(2S,3R)-1-(ethoxyamino)-3-hydroxy-1-oxobutan-2-yl]-3,5-dinitrobenzamide
CID 101117262
1-[(3,5-dinitrobenzoyl)amino]-3-propylthiourea
CID 171395593
N-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]-3,5-dinitrobenzamide
CID 122197720
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 101209605
methyl (2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 14122702
methyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate
CID 78993944

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-3,5-dinitrobenzamide?
The IUPAC name of N-[(2R)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-3,5-dinitrobenzamide (CID 14440645) is N-[(2R)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(2R)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(2R)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-3,5-dinitrobenzamide is CCCNC(=O)[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of N-[(2R)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-3,5-dinitrobenzamide?
The InChIKey is TZTHLBFAVSIRHC-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20N4O6/c1-4-5-16-15(21)13(9(2)3)17-14(20)10-6-11(18(22)23)8-12(7-10)19(24)25/h6-9,13H,4-5H2,1-3H3,(H,16,21)(H,17,20)/t13-/m1/s1.
What are the key properties of N-[(2R)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-3,5-dinitrobenzamide?
N-[(2R)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-3,5-dinitrobenzamide has a molecular weight of 352.35 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 14440645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).