(2R)-2-(benzylazaniumyl)-4-(5-chloro-2-methoxyanilino)-4-oxobutanoate

C18H19ClN2O4 — CID 7125627

IUPAC(2R)-2-(benzylazaniumyl)-4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
SMILESCOc1ccc(Cl)cc1NC(=O)C[C@@H]([NH2+]Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C18H19ClN2O4/c1-25-16-8-7-13(19)9-14(16)21-17(22)10-15(18(23)24)20-11-12-5-3-2-4-6-12/h2-9,15,20H,10-11H2,1H3,(H,21,22)(H,23,24)/t15-/m1/s1
InChIKeyINOQUKWAUGDPTA-OAHLLOKOSA-N
MW362.81 g/mol
LogP0.56
Rot. Bonds8

About (2R)-2-(benzylazaniumyl)-4-(5-chloro-2-methoxyanilino)-4-oxobutanoate

(2R)-2-(benzylazaniumyl)-4-(5-chloro-2-methoxyanilino)-4-oxobutanoate (PubChem CID 7125627) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is (2R)-2-(benzylazaniumyl)-4-(5-chloro-2-methoxyanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-2-(benzylazaniumyl)-4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
PubChem CID7125627
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Name(2R)-2-(benzylazaniumyl)-4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
SMILESCOc1ccc(Cl)cc1NC(=O)C[C@@H]([NH2+]Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C18H19ClN2O4/c1-25-16-8-7-13(19)9-14(16)21-17(22)10-15(18(23)24)20-11-12-5-3-2-4-6-12/h2-9,15,20H,10-11H2,1H3,(H,21,22)(H,23,24)/t15-/m1/s1
InChIKeyINOQUKWAUGDPTA-OAHLLOKOSA-N
XLogP0.56
TPSA95.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7060622
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-phenylacetamide
CID 9413480
(2S)-4-(2,5-dichloroanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7166408
(2S)-2-[2-(benzylazaniumyl)ethylazaniumyl]-4-(4-chloroanilino)-4-oxobutanoate
CID 7590998
2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
CID 776663
N-(5-chloro-2-methoxyphenyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 4783296
N-(5-chloro-2-methoxyphenyl)-2-[(1S)-1-phenylethyl]sulfanylacetamide
CID 7509869
N-(5-chloro-2-methoxyphenyl)-2-(2-chlorophenyl)acetamide
CID 2666806
4-(5-chloro-2-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 3379069
(2R)-4-(5-chloro-2-methylanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7166341
2-(5-chloro-2-methoxyanilino)-2-oxoacetate
CID 2300901
4-(5-chloro-2-methoxyanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 16803555

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzylazaniumyl)-4-(5-chloro-2-methoxyanilino)-4-oxobutanoate?
The IUPAC name of (2R)-2-(benzylazaniumyl)-4-(5-chloro-2-methoxyanilino)-4-oxobutanoate (CID 7125627) is (2R)-2-(benzylazaniumyl)-4-(5-chloro-2-methoxyanilino)-4-oxobutanoate.
What is the SMILES notation for (2R)-2-(benzylazaniumyl)-4-(5-chloro-2-methoxyanilino)-4-oxobutanoate?
The canonical SMILES for (2R)-2-(benzylazaniumyl)-4-(5-chloro-2-methoxyanilino)-4-oxobutanoate is COc1ccc(Cl)cc1NC(=O)C[C@@H]([NH2+]Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2R)-2-(benzylazaniumyl)-4-(5-chloro-2-methoxyanilino)-4-oxobutanoate?
The InChIKey is INOQUKWAUGDPTA-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-25-16-8-7-13(19)9-14(16)21-17(22)10-15(18(23)24)20-11-12-5-3-2-4-6-12/h2-9,15,20H,10-11H2,1H3,(H,21,22)(H,23,24)/t15-/m1/s1.
What are the key properties of (2R)-2-(benzylazaniumyl)-4-(5-chloro-2-methoxyanilino)-4-oxobutanoate?
(2R)-2-(benzylazaniumyl)-4-(5-chloro-2-methoxyanilino)-4-oxobutanoate has a molecular weight of 362.81 g/mol, XLogP of 0.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzylazaniumyl)-4-(5-chloro-2-methoxyanilino)-4-oxobutanoate is sourced from PubChem (CID 7125627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).