(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloro-3-nitroanilino)-4-oxobutanoate

C13H18ClN4O5+ — CID 7592198

IUPAC(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloro-3-nitroanilino)-4-oxobutanoate
SMILES[NH3+]CCC[NH2+][C@@H](CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)[O-]
InChIInChI=1S/C13H17ClN4O5/c14-9-3-2-8(6-11(9)18(22)23)17-12(19)7-10(13(20)21)16-5-1-4-15/h2-3,6,10,16H,1,4-5,7,15H2,(H,17,19)(H,20,21)/p+1/t10-/m0/s1
InChIKeyZACQXXGZARSODU-JTQLQIEISA-O
MW345.76 g/mol
LogP-2.11
Rot. Bonds9

About (2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloro-3-nitroanilino)-4-oxobutanoate

(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloro-3-nitroanilino)-4-oxobutanoate (PubChem CID 7592198) has the molecular formula C13H18ClN4O5+ and a molecular weight of 345.76 g/mol. Its IUPAC name is (2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloro-3-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloro-3-nitroanilino)-4-oxobutanoate
PubChem CID7592198
Molecular FormulaC13H18ClN4O5+
Molecular Weight345.76 g/mol
Exact Mass345.10
IUPAC Name(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloro-3-nitroanilino)-4-oxobutanoate
SMILES[NH3+]CCC[NH2+][C@@H](CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)[O-]
InChIInChI=1S/C13H17ClN4O5/c14-9-3-2-8(6-11(9)18(22)23)17-12(19)7-10(13(20)21)16-5-1-4-15/h2-3,6,10,16H,1,4-5,7,15H2,(H,17,19)(H,20,21)/p+1/t10-/m0/s1
InChIKeyZACQXXGZARSODU-JTQLQIEISA-O
XLogP-2.11
TPSA156.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.76
LogP ≤ 5-2.11
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

(2R)-4-(4-chloro-3-nitroanilino)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-oxobutanoate
CID 7592192
(2S)-2-(2-azaniumylethylazaniumyl)-4-(4-nitroanilino)-4-oxobutanoate
CID 7592212
(2S)-2-(3-azaniumylpropylazaniumyl)-4-[4-(dimethylamino)anilino]-4-oxobutanoate
CID 7591286
(2R)-2-(2-azaniumylethylazaniumyl)-4-(2-nitroanilino)-4-oxobutanoate
CID 7592272
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
N,N'-bis(4-chloro-3-nitrophenyl)decanediamide
CID 17080083
(2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-hydroxyanilino)-4-oxobutanoate
CID 7591216
(2R)-2-(3-azaniumylpropylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate
CID 7590938
4-amino-N-(4-chloro-3-nitrophenyl)butanamide
CID 43708466
(2R)-2-(6-azaniumylhexylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate
CID 7590942
(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate
CID 7590900
(2R)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate
CID 7166217

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloro-3-nitroanilino)-4-oxobutanoate?
The IUPAC name of (2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloro-3-nitroanilino)-4-oxobutanoate (CID 7592198) is (2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloro-3-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for (2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloro-3-nitroanilino)-4-oxobutanoate?
The canonical SMILES for (2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloro-3-nitroanilino)-4-oxobutanoate is [NH3+]CCC[NH2+][C@@H](CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)[O-].
What is the InChIKey of (2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloro-3-nitroanilino)-4-oxobutanoate?
The InChIKey is ZACQXXGZARSODU-JTQLQIEISA-O. The full InChI is InChI=1S/C13H17ClN4O5/c14-9-3-2-8(6-11(9)18(22)23)17-12(19)7-10(13(20)21)16-5-1-4-15/h2-3,6,10,16H,1,4-5,7,15H2,(H,17,19)(H,20,21)/p+1/t10-/m0/s1.
What are the key properties of (2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloro-3-nitroanilino)-4-oxobutanoate?
(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloro-3-nitroanilino)-4-oxobutanoate has a molecular weight of 345.76 g/mol, XLogP of -2.11, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloro-3-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 7592198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).