(2R)-4-(5-chloro-2-methylanilino)-4-oxo-2-(pentylazaniumyl)butanoate

C16H23ClN2O3 — CID 7166341

IUPAC(2R)-4-(5-chloro-2-methylanilino)-4-oxo-2-(pentylazaniumyl)butanoate
SMILESCCCCC[NH2+][C@H](CC(=O)Nc1cc(Cl)ccc1C)C(=O)[O-]
InChIInChI=1S/C16H23ClN2O3/c1-3-4-5-8-18-14(16(21)22)10-15(20)19-13-9-12(17)7-6-11(13)2/h6-7,9,14,18H,3-5,8,10H2,1-2H3,(H,19,20)(H,21,22)/t14-/m1/s1
InChIKeyHTJYHIFENAQMHW-CQSZACIVSA-N
MW326.82 g/mol
LogP0.85
Rot. Bonds9

About (2R)-4-(5-chloro-2-methylanilino)-4-oxo-2-(pentylazaniumyl)butanoate

(2R)-4-(5-chloro-2-methylanilino)-4-oxo-2-(pentylazaniumyl)butanoate (PubChem CID 7166341) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is (2R)-4-(5-chloro-2-methylanilino)-4-oxo-2-(pentylazaniumyl)butanoate.

Molecular Properties

Compound Name(2R)-4-(5-chloro-2-methylanilino)-4-oxo-2-(pentylazaniumyl)butanoate
PubChem CID7166341
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name(2R)-4-(5-chloro-2-methylanilino)-4-oxo-2-(pentylazaniumyl)butanoate
SMILESCCCCC[NH2+][C@H](CC(=O)Nc1cc(Cl)ccc1C)C(=O)[O-]
InChIInChI=1S/C16H23ClN2O3/c1-3-4-5-8-18-14(16(21)22)10-15(20)19-13-9-12(17)7-6-11(13)2/h6-7,9,14,18H,3-5,8,10H2,1-2H3,(H,19,20)(H,21,22)/t14-/m1/s1
InChIKeyHTJYHIFENAQMHW-CQSZACIVSA-N
XLogP0.85
TPSA85.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 50.85
H-Bond Donors ≤ 52
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-(2,5-dichloroanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7166408
N-(5-chloro-2-methylphenyl)decanamide
CID 5144260
(2R)-4-(5-chloro-2-methylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
CID 7166343
(2S)-2-[3-(methylazaniumyl)propylazaniumyl]-4-(2-methyl-5-nitroanilino)-4-oxobutanoate
CID 7592040
N,N'-bis(5-chloro-2-methylphenyl)propanediamide
CID 1340673
(2S)-4-(3-chloro-4-methylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591756
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]pentanamide
CID 112997994
(2R)-4-(2,4-difluoroanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7592540
2-amino-4-(5-chloro-2-methylanilino)-4-oxobutanoic acid
CID 3373131
(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate
CID 7590978
(2R)-2-(benzylazaniumyl)-4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
CID 7125627
4-(5-chloro-2-methylanilino)-2-(diethylamino)-4-oxobutanoic acid
CID 3375156

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(5-chloro-2-methylanilino)-4-oxo-2-(pentylazaniumyl)butanoate?
The IUPAC name of (2R)-4-(5-chloro-2-methylanilino)-4-oxo-2-(pentylazaniumyl)butanoate (CID 7166341) is (2R)-4-(5-chloro-2-methylanilino)-4-oxo-2-(pentylazaniumyl)butanoate.
What is the SMILES notation for (2R)-4-(5-chloro-2-methylanilino)-4-oxo-2-(pentylazaniumyl)butanoate?
The canonical SMILES for (2R)-4-(5-chloro-2-methylanilino)-4-oxo-2-(pentylazaniumyl)butanoate is CCCCC[NH2+][C@H](CC(=O)Nc1cc(Cl)ccc1C)C(=O)[O-].
What is the InChIKey of (2R)-4-(5-chloro-2-methylanilino)-4-oxo-2-(pentylazaniumyl)butanoate?
The InChIKey is HTJYHIFENAQMHW-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-3-4-5-8-18-14(16(21)22)10-15(20)19-13-9-12(17)7-6-11(13)2/h6-7,9,14,18H,3-5,8,10H2,1-2H3,(H,19,20)(H,21,22)/t14-/m1/s1.
What are the key properties of (2R)-4-(5-chloro-2-methylanilino)-4-oxo-2-(pentylazaniumyl)butanoate?
(2R)-4-(5-chloro-2-methylanilino)-4-oxo-2-(pentylazaniumyl)butanoate has a molecular weight of 326.82 g/mol, XLogP of 0.85, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(5-chloro-2-methylanilino)-4-oxo-2-(pentylazaniumyl)butanoate is sourced from PubChem (CID 7166341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).