(2S)-2-(3-azaniumylpropylazaniumyl)-4-(2,3-dichloroanilino)-4-oxobutanoate

C13H18Cl2N3O3+ — CID 7591810

IUPAC(2S)-2-(3-azaniumylpropylazaniumyl)-4-(2,3-dichloroanilino)-4-oxobutanoate
SMILES[NH3+]CCC[NH2+][C@@H](CC(=O)Nc1cccc(Cl)c1Cl)C(=O)[O-]
InChIInChI=1S/C13H17Cl2N3O3/c14-8-3-1-4-9(12(8)15)18-11(19)7-10(13(20)21)17-6-2-5-16/h1,3-4,10,17H,2,5-7,16H2,(H,18,19)(H,20,21)/p+1/t10-/m0/s1
InChIKeyVHUSNVCUXVZRQL-JTQLQIEISA-O
MW335.21 g/mol
LogP-1.36
Rot. Bonds8

About (2S)-2-(3-azaniumylpropylazaniumyl)-4-(2,3-dichloroanilino)-4-oxobutanoate

(2S)-2-(3-azaniumylpropylazaniumyl)-4-(2,3-dichloroanilino)-4-oxobutanoate (PubChem CID 7591810) has the molecular formula C13H18Cl2N3O3+ and a molecular weight of 335.21 g/mol. Its IUPAC name is (2S)-2-(3-azaniumylpropylazaniumyl)-4-(2,3-dichloroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-2-(3-azaniumylpropylazaniumyl)-4-(2,3-dichloroanilino)-4-oxobutanoate
PubChem CID7591810
Molecular FormulaC13H18Cl2N3O3+
Molecular Weight335.21 g/mol
Exact Mass334.07
IUPAC Name(2S)-2-(3-azaniumylpropylazaniumyl)-4-(2,3-dichloroanilino)-4-oxobutanoate
SMILES[NH3+]CCC[NH2+][C@@H](CC(=O)Nc1cccc(Cl)c1Cl)C(=O)[O-]
InChIInChI=1S/C13H17Cl2N3O3/c14-8-3-1-4-9(12(8)15)18-11(19)7-10(13(20)21)17-6-2-5-16/h1,3-4,10,17H,2,5-7,16H2,(H,18,19)(H,20,21)/p+1/t10-/m0/s1
InChIKeyVHUSNVCUXVZRQL-JTQLQIEISA-O
XLogP-1.36
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 5-1.36
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-chloroanilino)-4-oxobutanoate
CID 7590978
(2R)-4-(3-chloro-2-methylanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate
CID 7591726
(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloro-3-nitroanilino)-4-oxobutanoate
CID 7592198
(2S)-2-(3-azaniumylpropylazaniumyl)-4-[4-(dimethylamino)anilino]-4-oxobutanoate
CID 7591286
(2S)-4-(2,3-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591554
(2R)-2-(3-azaniumylpropylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate
CID 7590938
(2R)-4-(2,3-dimethylanilino)-2-(2-hydroxyethylazaniumyl)-4-oxobutanoate
CID 7166253
(2R)-4-(5-chloro-2-methylanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7166341
(2R)-4-(2-bromoanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate
CID 7422244
N,N'-bis(2,3-dichlorophenyl)dodecanediamide
CID 3641487
(3S)-N-(2,3-dichlorophenyl)-3-phenylbutanamide
CID 1122017
(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate
CID 7590900

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-azaniumylpropylazaniumyl)-4-(2,3-dichloroanilino)-4-oxobutanoate?
The IUPAC name of (2S)-2-(3-azaniumylpropylazaniumyl)-4-(2,3-dichloroanilino)-4-oxobutanoate (CID 7591810) is (2S)-2-(3-azaniumylpropylazaniumyl)-4-(2,3-dichloroanilino)-4-oxobutanoate.
What is the SMILES notation for (2S)-2-(3-azaniumylpropylazaniumyl)-4-(2,3-dichloroanilino)-4-oxobutanoate?
The canonical SMILES for (2S)-2-(3-azaniumylpropylazaniumyl)-4-(2,3-dichloroanilino)-4-oxobutanoate is [NH3+]CCC[NH2+][C@@H](CC(=O)Nc1cccc(Cl)c1Cl)C(=O)[O-].
What is the InChIKey of (2S)-2-(3-azaniumylpropylazaniumyl)-4-(2,3-dichloroanilino)-4-oxobutanoate?
The InChIKey is VHUSNVCUXVZRQL-JTQLQIEISA-O. The full InChI is InChI=1S/C13H17Cl2N3O3/c14-8-3-1-4-9(12(8)15)18-11(19)7-10(13(20)21)17-6-2-5-16/h1,3-4,10,17H,2,5-7,16H2,(H,18,19)(H,20,21)/p+1/t10-/m0/s1.
What are the key properties of (2S)-2-(3-azaniumylpropylazaniumyl)-4-(2,3-dichloroanilino)-4-oxobutanoate?
(2S)-2-(3-azaniumylpropylazaniumyl)-4-(2,3-dichloroanilino)-4-oxobutanoate has a molecular weight of 335.21 g/mol, XLogP of -1.36, 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-(2,3-dichloroanilino)-4-oxobutanoate is sourced from PubChem (CID 7591810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).