(2S)-2-[2-(benzylazaniumyl)ethylazaniumyl]-4-(4-chloroanilino)-4-oxobutanoate

C19H23ClN3O3+ — CID 7590998

IUPAC(2S)-2-[2-(benzylazaniumyl)ethylazaniumyl]-4-(4-chloroanilino)-4-oxobutanoate
SMILESO=C(C[C@H]([NH2+]CC[NH2+]Cc1ccccc1)C(=O)[O-])Nc1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN3O3/c20-15-6-8-16(9-7-15)23-18(24)12-17(19(25)26)22-11-10-21-13-14-4-2-1-3-5-14/h1-9,17,21-22H,10-13H2,(H,23,24)(H,25,26)/p+1/t17-/m0/s1
InChIKeyGOMGBOCNSJCETR-KRWDZBQOSA-O
MW376.86 g/mol
LogP-0.89
Rot. Bonds10

About (2S)-2-[2-(benzylazaniumyl)ethylazaniumyl]-4-(4-chloroanilino)-4-oxobutanoate

(2S)-2-[2-(benzylazaniumyl)ethylazaniumyl]-4-(4-chloroanilino)-4-oxobutanoate (PubChem CID 7590998) has the molecular formula C19H23ClN3O3+ and a molecular weight of 376.86 g/mol. Its IUPAC name is (2S)-2-[2-(benzylazaniumyl)ethylazaniumyl]-4-(4-chloroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-2-[2-(benzylazaniumyl)ethylazaniumyl]-4-(4-chloroanilino)-4-oxobutanoate
PubChem CID7590998
Molecular FormulaC19H23ClN3O3+
Molecular Weight376.86 g/mol
Exact Mass376.14
IUPAC Name(2S)-2-[2-(benzylazaniumyl)ethylazaniumyl]-4-(4-chloroanilino)-4-oxobutanoate
SMILESO=C(C[C@H]([NH2+]CC[NH2+]Cc1ccccc1)C(=O)[O-])Nc1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN3O3/c20-15-6-8-16(9-7-15)23-18(24)12-17(19(25)26)22-11-10-21-13-14-4-2-1-3-5-14/h1-9,17,21-22H,10-13H2,(H,23,24)(H,25,26)/p+1/t17-/m0/s1
InChIKeyGOMGBOCNSJCETR-KRWDZBQOSA-O
XLogP-0.89
TPSA102.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 5-0.89
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

4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate
CID 7590978
4-(4-chloroanilino)-4-oxo-2-(pyridin-2-ylmethylazaniumyl)butanoate
CID 4747240
(2S)-2-(benzylazaniumyl)-4-[4-(difluoromethoxy)anilino]-4-oxobutanoate
CID 7592646
(2S)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate
CID 7166281
(2R)-2-(benzylazaniumyl)-4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
CID 7125627
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7591404
(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate
CID 7590900
(2R)-2-(3-methylbutylazaniumyl)-4-oxo-4-(4-phenoxyanilino)butanoate
CID 2205408
(2R)-4-(2,6-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate
CID 6936481
(2R)-4-(4-fluoroanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate
CID 7591280
(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-nitroanilino)-4-oxobutanoate
CID 7592214

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(benzylazaniumyl)ethylazaniumyl]-4-(4-chloroanilino)-4-oxobutanoate?
The IUPAC name of (2S)-2-[2-(benzylazaniumyl)ethylazaniumyl]-4-(4-chloroanilino)-4-oxobutanoate (CID 7590998) is (2S)-2-[2-(benzylazaniumyl)ethylazaniumyl]-4-(4-chloroanilino)-4-oxobutanoate.
What is the SMILES notation for (2S)-2-[2-(benzylazaniumyl)ethylazaniumyl]-4-(4-chloroanilino)-4-oxobutanoate?
The canonical SMILES for (2S)-2-[2-(benzylazaniumyl)ethylazaniumyl]-4-(4-chloroanilino)-4-oxobutanoate is O=C(C[C@H]([NH2+]CC[NH2+]Cc1ccccc1)C(=O)[O-])Nc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[2-(benzylazaniumyl)ethylazaniumyl]-4-(4-chloroanilino)-4-oxobutanoate?
The InChIKey is GOMGBOCNSJCETR-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H22ClN3O3/c20-15-6-8-16(9-7-15)23-18(24)12-17(19(25)26)22-11-10-21-13-14-4-2-1-3-5-14/h1-9,17,21-22H,10-13H2,(H,23,24)(H,25,26)/p+1/t17-/m0/s1.
What are the key properties of (2S)-2-[2-(benzylazaniumyl)ethylazaniumyl]-4-(4-chloroanilino)-4-oxobutanoate?
(2S)-2-[2-(benzylazaniumyl)ethylazaniumyl]-4-(4-chloroanilino)-4-oxobutanoate has a molecular weight of 376.86 g/mol, XLogP of -0.89, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(benzylazaniumyl)ethylazaniumyl]-4-(4-chloroanilino)-4-oxobutanoate is sourced from PubChem (CID 7590998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).