(2S)-4-(3-chloro-4-methylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate

C15H23ClN3O3+ — CID 7591756

IUPAC(2S)-4-(3-chloro-4-methylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
SMILESC[NH2+]CCC[NH2+][C@@H](CC(=O)Nc1ccc(C)c(Cl)c1)C(=O)[O-]
InChIInChI=1S/C15H22ClN3O3/c1-10-4-5-11(8-12(10)16)19-14(20)9-13(15(21)22)18-7-3-6-17-2/h4-5,8,13,17-18H,3,6-7,9H2,1-2H3,(H,19,20)(H,21,22)/p+1/t13-/m0/s1
InChIKeyGQCACLHMRMEUCP-ZDUSSCGKSA-O
MW328.82 g/mol
LogP-1.76
Rot. Bonds9

About (2S)-4-(3-chloro-4-methylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate

(2S)-4-(3-chloro-4-methylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate (PubChem CID 7591756) has the molecular formula C15H23ClN3O3+ and a molecular weight of 328.82 g/mol. Its IUPAC name is (2S)-4-(3-chloro-4-methylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-4-(3-chloro-4-methylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
PubChem CID7591756
Molecular FormulaC15H23ClN3O3+
Molecular Weight328.82 g/mol
Exact Mass328.14
IUPAC Name(2S)-4-(3-chloro-4-methylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
SMILESC[NH2+]CCC[NH2+][C@@H](CC(=O)Nc1ccc(C)c(Cl)c1)C(=O)[O-]
InChIInChI=1S/C15H22ClN3O3/c1-10-4-5-11(8-12(10)16)19-14(20)9-13(15(21)22)18-7-3-6-17-2/h4-5,8,13,17-18H,3,6-7,9H2,1-2H3,(H,19,20)(H,21,22)/p+1/t13-/m0/s1
InChIKeyGQCACLHMRMEUCP-ZDUSSCGKSA-O
XLogP-1.76
TPSA102.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 5-1.76
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)-4-(3-hydroxyanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591210
(2S)-4-(2,3-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591554
(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate
CID 7590978
(2R)-4-(5-chloro-2-methylanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7166341
(2S)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate
CID 7166281
(2R)-4-(4-acetamidoanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591364
(2R)-4-(3-chloro-4-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
CID 7591734
N,N'-bis(3-chloro-4-methylphenyl)decanediamide
CID 23010647
(2R)-4-(4-chloro-3-nitroanilino)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-oxobutanoate
CID 7592192
(2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-methylanilino)-4-oxobutanoate
CID 7590871
N-(3-chloro-4-methylphenyl)-3-(ethylamino)butanamide
CID 60663237
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7591404

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-chloro-4-methylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate?
The IUPAC name of (2S)-4-(3-chloro-4-methylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate (CID 7591756) is (2S)-4-(3-chloro-4-methylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate.
What is the SMILES notation for (2S)-4-(3-chloro-4-methylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate?
The canonical SMILES for (2S)-4-(3-chloro-4-methylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate is C[NH2+]CCC[NH2+][C@@H](CC(=O)Nc1ccc(C)c(Cl)c1)C(=O)[O-].
What is the InChIKey of (2S)-4-(3-chloro-4-methylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate?
The InChIKey is GQCACLHMRMEUCP-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H22ClN3O3/c1-10-4-5-11(8-12(10)16)19-14(20)9-13(15(21)22)18-7-3-6-17-2/h4-5,8,13,17-18H,3,6-7,9H2,1-2H3,(H,19,20)(H,21,22)/p+1/t13-/m0/s1.
What are the key properties of (2S)-4-(3-chloro-4-methylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate?
(2S)-4-(3-chloro-4-methylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate has a molecular weight of 328.82 g/mol, XLogP of -1.76, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-chloro-4-methylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate is sourced from PubChem (CID 7591756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).