(2S)-2-azaniumyl-2-(4-butoxy-3-ethoxyphenyl)acetate

C14H21NO4 — CID 7139568

IUPAC(2S)-2-azaniumyl-2-(4-butoxy-3-ethoxyphenyl)acetate
SMILESCCCCOc1ccc([C@H]([NH3+])C(=O)[O-])cc1OCC
InChIInChI=1S/C14H21NO4/c1-3-5-8-19-11-7-6-10(13(15)14(16)17)9-12(11)18-4-2/h6-7,9,13H,3-5,8,15H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyIXKZGXAVSKFUBR-ZDUSSCGKSA-N
MW267.32 g/mol
LogP0.30
Rot. Bonds8

About (2S)-2-azaniumyl-2-(4-butoxy-3-ethoxyphenyl)acetate

(2S)-2-azaniumyl-2-(4-butoxy-3-ethoxyphenyl)acetate (PubChem CID 7139568) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is (2S)-2-azaniumyl-2-(4-butoxy-3-ethoxyphenyl)acetate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-2-(4-butoxy-3-ethoxyphenyl)acetate
PubChem CID7139568
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name(2S)-2-azaniumyl-2-(4-butoxy-3-ethoxyphenyl)acetate
SMILESCCCCOc1ccc([C@H]([NH3+])C(=O)[O-])cc1OCC
InChIInChI=1S/C14H21NO4/c1-3-5-8-19-11-7-6-10(13(15)14(16)17)9-12(11)18-4-2/h6-7,9,13H,3-5,8,15H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyIXKZGXAVSKFUBR-ZDUSSCGKSA-N
XLogP0.30
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-azaniumyl-2-(4-butoxy-3-ethoxyphenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-azaniumyl-2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate
CID 7139566
(2R)-2-amino-2-(4-butoxy-3-ethoxyphenyl)acetic acid
CID 7139571
1-(4-butoxy-3-ethoxyphenyl)butan-1-ol
CID 83952160
1-(4-butoxy-3-ethoxyphenyl)propan-1-one
CID 83952161
(2S,3R)-2-amino-3-(3,4-dibutoxyphenyl)-3-hydroxypropanoic acid
CID 118267847
(2S)-2-azaniumyl-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate
CID 7139532
1-(4-butoxy-3-ethoxyphenyl)butan-2-one
CID 82160747
N-[1-(3,4-diethoxyphenyl)ethyl]pentanamide
CID 78771296
2-(3-ethoxy-4-propoxyphenyl)acetate
CID 7139426
N-(2-amino-2-phenylethyl)-4-butoxy-3-ethoxybenzamide
CID 119528578
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 2540833
bis(4-butoxy-3-methoxyphenyl)methanol
CID 71114416

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-2-(4-butoxy-3-ethoxyphenyl)acetate?
The IUPAC name of (2S)-2-azaniumyl-2-(4-butoxy-3-ethoxyphenyl)acetate (CID 7139568) is (2S)-2-azaniumyl-2-(4-butoxy-3-ethoxyphenyl)acetate.
What is the SMILES notation for (2S)-2-azaniumyl-2-(4-butoxy-3-ethoxyphenyl)acetate?
The canonical SMILES for (2S)-2-azaniumyl-2-(4-butoxy-3-ethoxyphenyl)acetate is CCCCOc1ccc([C@H]([NH3+])C(=O)[O-])cc1OCC.
What is the InChIKey of (2S)-2-azaniumyl-2-(4-butoxy-3-ethoxyphenyl)acetate?
The InChIKey is IXKZGXAVSKFUBR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21NO4/c1-3-5-8-19-11-7-6-10(13(15)14(16)17)9-12(11)18-4-2/h6-7,9,13H,3-5,8,15H2,1-2H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-2-(4-butoxy-3-ethoxyphenyl)acetate?
(2S)-2-azaniumyl-2-(4-butoxy-3-ethoxyphenyl)acetate has a molecular weight of 267.32 g/mol, XLogP of 0.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-2-(4-butoxy-3-ethoxyphenyl)acetate is sourced from PubChem (CID 7139568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).