(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate

C13H19ClN3O3+ — CID 7590978

IUPAC(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate
SMILES[NH3+]CCC[NH2+][C@@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)[O-]
InChIInChI=1S/C13H18ClN3O3/c14-9-2-4-10(5-3-9)17-12(18)8-11(13(19)20)16-7-1-6-15/h2-5,11,16H,1,6-8,15H2,(H,17,18)(H,19,20)/p+1/t11-/m0/s1
InChIKeyIJMKVKSAFVHKMM-NSHDSACASA-O
MW300.77 g/mol
LogP-2.02
Rot. Bonds8

About (2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate

(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate (PubChem CID 7590978) has the molecular formula C13H19ClN3O3+ and a molecular weight of 300.77 g/mol. Its IUPAC name is (2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate
PubChem CID7590978
Molecular FormulaC13H19ClN3O3+
Molecular Weight300.77 g/mol
Exact Mass300.11
IUPAC Name(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate
SMILES[NH3+]CCC[NH2+][C@@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)[O-]
InChIInChI=1S/C13H18ClN3O3/c14-9-2-4-10(5-3-9)17-12(18)8-11(13(19)20)16-7-1-6-15/h2-5,11,16H,1,6-8,15H2,(H,17,18)(H,19,20)/p+1/t11-/m0/s1
InChIKeyIJMKVKSAFVHKMM-NSHDSACASA-O
XLogP-2.02
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 5-2.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3-azaniumylpropylazaniumyl)-4-[4-(dimethylamino)anilino]-4-oxobutanoate
CID 7591286
(2R)-2-(3-azaniumylpropylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate
CID 7590938
(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloro-3-nitroanilino)-4-oxobutanoate
CID 7592198
(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate
CID 7590900
(2R)-2-(6-azaniumylhexylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate
CID 7590942
(2S)-2-(2-azaniumylethylazaniumyl)-4-(4-nitroanilino)-4-oxobutanoate
CID 7592212
(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-nitroanilino)-4-oxobutanoate
CID 7592214
(2S)-2-[2-(benzylazaniumyl)ethylazaniumyl]-4-(4-chloroanilino)-4-oxobutanoate
CID 7590998
(2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-methylanilino)-4-oxobutanoate
CID 7590871
(2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-hydroxyanilino)-4-oxobutanoate
CID 7591216
(2R)-4-(4-acetamidoanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591364
(2S)-4-(3-chloro-4-methylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591756

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate?
The IUPAC name of (2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate (CID 7590978) is (2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate.
What is the SMILES notation for (2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate?
The canonical SMILES for (2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate is [NH3+]CCC[NH2+][C@@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate?
The InChIKey is IJMKVKSAFVHKMM-NSHDSACASA-O. The full InChI is InChI=1S/C13H18ClN3O3/c14-9-2-4-10(5-3-9)17-12(18)8-11(13(19)20)16-7-1-6-15/h2-5,11,16H,1,6-8,15H2,(H,17,18)(H,19,20)/p+1/t11-/m0/s1.
What are the key properties of (2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate?
(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate has a molecular weight of 300.77 g/mol, XLogP of -2.02, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate is sourced from PubChem (CID 7590978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).