(2S)-2-[3-(methylazaniumyl)propylazaniumyl]-4-(2-methyl-5-nitroanilino)-4-oxobutanoate

C15H23N4O5+ — CID 7592040

IUPAC(2S)-2-[3-(methylazaniumyl)propylazaniumyl]-4-(2-methyl-5-nitroanilino)-4-oxobutanoate
SMILESC[NH2+]CCC[NH2+][C@@H](CC(=O)Nc1cc([N+](=O)[O-])ccc1C)C(=O)[O-]
InChIInChI=1S/C15H22N4O5/c1-10-4-5-11(19(23)24)8-12(10)18-14(20)9-13(15(21)22)17-7-3-6-16-2/h4-5,8,13,16-17H,3,6-7,9H2,1-2H3,(H,18,20)(H,21,22)/p+1/t13-/m0/s1
InChIKeyAKDZWIIMFADRBZ-ZDUSSCGKSA-O
MW339.37 g/mol
LogP-2.50
Rot. Bonds10

About (2S)-2-[3-(methylazaniumyl)propylazaniumyl]-4-(2-methyl-5-nitroanilino)-4-oxobutanoate

(2S)-2-[3-(methylazaniumyl)propylazaniumyl]-4-(2-methyl-5-nitroanilino)-4-oxobutanoate (PubChem CID 7592040) has the molecular formula C15H23N4O5+ and a molecular weight of 339.37 g/mol. Its IUPAC name is (2S)-2-[3-(methylazaniumyl)propylazaniumyl]-4-(2-methyl-5-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-2-[3-(methylazaniumyl)propylazaniumyl]-4-(2-methyl-5-nitroanilino)-4-oxobutanoate
PubChem CID7592040
Molecular FormulaC15H23N4O5+
Molecular Weight339.37 g/mol
Exact Mass339.17
IUPAC Name(2S)-2-[3-(methylazaniumyl)propylazaniumyl]-4-(2-methyl-5-nitroanilino)-4-oxobutanoate
SMILESC[NH2+]CCC[NH2+][C@@H](CC(=O)Nc1cc([N+](=O)[O-])ccc1C)C(=O)[O-]
InChIInChI=1S/C15H22N4O5/c1-10-4-5-11(19(23)24)8-12(10)18-14(20)9-13(15(21)22)17-7-3-6-16-2/h4-5,8,13,16-17H,3,6-7,9H2,1-2H3,(H,18,20)(H,21,22)/p+1/t13-/m0/s1
InChIKeyAKDZWIIMFADRBZ-ZDUSSCGKSA-O
XLogP-2.50
TPSA145.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 5-2.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-(2,3-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591554
(2S)-4-(3-chloro-4-methylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591756
(2R)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoate
CID 7592313
(2R)-4-(5-chloro-2-methylanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7166341
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
(2R)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
CID 7422228
(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-nitroanilino)-4-oxobutanoate
CID 7592214
(2S)-2-(2-azaniumylethylazaniumyl)-4-(4-nitroanilino)-4-oxobutanoate
CID 7592212
3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134
(3S)-3-(4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)-3-phenylpropanamide
CID 1305011
(2S)-2-[2-(3-methylanilino)ethylazaniumyl]-4-(4-nitroanilino)-4-oxobutanoate
CID 7592228
(2R)-2-[2-(3-methylanilino)ethylazaniumyl]-4-(4-nitroanilino)-4-oxobutanoate
CID 7592230

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(methylazaniumyl)propylazaniumyl]-4-(2-methyl-5-nitroanilino)-4-oxobutanoate?
The IUPAC name of (2S)-2-[3-(methylazaniumyl)propylazaniumyl]-4-(2-methyl-5-nitroanilino)-4-oxobutanoate (CID 7592040) is (2S)-2-[3-(methylazaniumyl)propylazaniumyl]-4-(2-methyl-5-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for (2S)-2-[3-(methylazaniumyl)propylazaniumyl]-4-(2-methyl-5-nitroanilino)-4-oxobutanoate?
The canonical SMILES for (2S)-2-[3-(methylazaniumyl)propylazaniumyl]-4-(2-methyl-5-nitroanilino)-4-oxobutanoate is C[NH2+]CCC[NH2+][C@@H](CC(=O)Nc1cc([N+](=O)[O-])ccc1C)C(=O)[O-].
What is the InChIKey of (2S)-2-[3-(methylazaniumyl)propylazaniumyl]-4-(2-methyl-5-nitroanilino)-4-oxobutanoate?
The InChIKey is AKDZWIIMFADRBZ-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H22N4O5/c1-10-4-5-11(19(23)24)8-12(10)18-14(20)9-13(15(21)22)17-7-3-6-16-2/h4-5,8,13,16-17H,3,6-7,9H2,1-2H3,(H,18,20)(H,21,22)/p+1/t13-/m0/s1.
What are the key properties of (2S)-2-[3-(methylazaniumyl)propylazaniumyl]-4-(2-methyl-5-nitroanilino)-4-oxobutanoate?
(2S)-2-[3-(methylazaniumyl)propylazaniumyl]-4-(2-methyl-5-nitroanilino)-4-oxobutanoate has a molecular weight of 339.37 g/mol, XLogP of -2.50, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(methylazaniumyl)propylazaniumyl]-4-(2-methyl-5-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 7592040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).