(2R)-4-(3-chloro-2-methylanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate

C17H25ClN2O4 — CID 7591726

IUPAC(2R)-4-(3-chloro-2-methylanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate
SMILESCc1c(Cl)cccc1NC(=O)C[C@@H]([NH2+]CCCOC(C)C)C(=O)[O-]
InChIInChI=1S/C17H25ClN2O4/c1-11(2)24-9-5-8-19-15(17(22)23)10-16(21)20-14-7-4-6-13(18)12(14)3/h4,6-7,11,15,19H,5,8-10H2,1-3H3,(H,20,21)(H,22,23)/t15-/m1/s1
InChIKeyFYWODBLNSGZUNG-OAHLLOKOSA-N
MW356.85 g/mol
LogP0.47
Rot. Bonds10

About (2R)-4-(3-chloro-2-methylanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate

(2R)-4-(3-chloro-2-methylanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate (PubChem CID 7591726) has the molecular formula C17H25ClN2O4 and a molecular weight of 356.85 g/mol. Its IUPAC name is (2R)-4-(3-chloro-2-methylanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate.

Molecular Properties

Compound Name(2R)-4-(3-chloro-2-methylanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate
PubChem CID7591726
Molecular FormulaC17H25ClN2O4
Molecular Weight356.85 g/mol
Exact Mass356.15
IUPAC Name(2R)-4-(3-chloro-2-methylanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate
SMILESCc1c(Cl)cccc1NC(=O)C[C@@H]([NH2+]CCCOC(C)C)C(=O)[O-]
InChIInChI=1S/C17H25ClN2O4/c1-11(2)24-9-5-8-19-15(17(22)23)10-16(21)20-14-7-4-6-13(18)12(14)3/h4,6-7,11,15,19H,5,8-10H2,1-3H3,(H,20,21)(H,22,23)/t15-/m1/s1
InChIKeyFYWODBLNSGZUNG-OAHLLOKOSA-N
XLogP0.47
TPSA95.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-4-(3-chloro-2-methylanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-(3-azaniumylpropylazaniumyl)-4-(2,3-dichloroanilino)-4-oxobutanoate
CID 7591810
(2S)-4-(2,3-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591554
(2R)-4-(2-bromoanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate
CID 7422244
(2R)-4-(2,3-dimethylanilino)-2-(2-hydroxyethylazaniumyl)-4-oxobutanoate
CID 7166253
N-(3-chloro-2-methylphenyl)-3-methoxybutanamide
CID 47091350
N-(3-chloro-2-methylphenyl)-3-(ethylamino)butanamide
CID 60663281
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
(2R)-4-(5-chloro-2-methylanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7166341
(2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
CID 7591694
N,N'-bis(3-chloro-2-methylphenyl)decanediamide
CID 17080098
4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 18580979

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-chloro-2-methylanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate?
The IUPAC name of (2R)-4-(3-chloro-2-methylanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate (CID 7591726) is (2R)-4-(3-chloro-2-methylanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate.
What is the SMILES notation for (2R)-4-(3-chloro-2-methylanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate?
The canonical SMILES for (2R)-4-(3-chloro-2-methylanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate is Cc1c(Cl)cccc1NC(=O)C[C@@H]([NH2+]CCCOC(C)C)C(=O)[O-].
What is the InChIKey of (2R)-4-(3-chloro-2-methylanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate?
The InChIKey is FYWODBLNSGZUNG-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25ClN2O4/c1-11(2)24-9-5-8-19-15(17(22)23)10-16(21)20-14-7-4-6-13(18)12(14)3/h4,6-7,11,15,19H,5,8-10H2,1-3H3,(H,20,21)(H,22,23)/t15-/m1/s1.
What are the key properties of (2R)-4-(3-chloro-2-methylanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate?
(2R)-4-(3-chloro-2-methylanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate has a molecular weight of 356.85 g/mol, XLogP of 0.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-chloro-2-methylanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate is sourced from PubChem (CID 7591726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).