(2R)-2-amino-2-(4-butoxy-3-methoxyphenyl)acetic acid

C13H19NO4 — CID 7139531

IUPAC(2R)-2-amino-2-(4-butoxy-3-methoxyphenyl)acetic acid
SMILESCCCCOc1ccc([C@@H](N)C(=O)O)cc1OC
InChIInChI=1S/C13H19NO4/c1-3-4-7-18-10-6-5-9(8-11(10)17-2)12(14)13(15)16/h5-6,8,12H,3-4,7,14H2,1-2H3,(H,15,16)/t12-/m1/s1
InChIKeyYJXCKMMTXVDSHK-GFCCVEGCSA-N
MW253.30 g/mol
LogP1.96
Rot. Bonds7

About (2R)-2-amino-2-(4-butoxy-3-methoxyphenyl)acetic acid

(2R)-2-amino-2-(4-butoxy-3-methoxyphenyl)acetic acid (PubChem CID 7139531) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2R)-2-amino-2-(4-butoxy-3-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-(4-butoxy-3-methoxyphenyl)acetic acid
PubChem CID7139531
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(2R)-2-amino-2-(4-butoxy-3-methoxyphenyl)acetic acid
SMILESCCCCOc1ccc([C@@H](N)C(=O)O)cc1OC
InChIInChI=1S/C13H19NO4/c1-3-4-7-18-10-6-5-9(8-11(10)17-2)12(14)13(15)16/h5-6,8,12H,3-4,7,14H2,1-2H3,(H,15,16)/t12-/m1/s1
InChIKeyYJXCKMMTXVDSHK-GFCCVEGCSA-N
XLogP1.96
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-2-(4-butoxy-3-methoxyphenyl)acetic acid 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

2-amino-2-(3-methoxy-4-pentoxyphenyl)acetic acid
CID 16641918
(2R)-2-amino-2-(4-butoxy-3-ethoxyphenyl)acetic acid
CID 7139571
(2S)-2-amino-2-[4-(2-hydroxyethoxy)-3-methoxyphenyl]acetic acid
CID 66512825
2-amino-2-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]acetic acid
CID 4258728
(2R)-2-amino-2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 124634766
bis(4-butoxy-3-methoxyphenyl)methanol
CID 71114416
(2S)-2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propanamide
CID 119296501
(1S)-1-(4-butoxy-3-methoxyphenyl)ethanol
CID 63364662
(2S,3R)-2-amino-3-(3,4-dibutoxyphenyl)-3-hydroxypropanoic acid
CID 118267847
2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]-3-methylpentanamide
CID 119736427
1-(3-methoxy-4-nonoxyphenyl)ethanamine
CID 43129036
4-butoxy-3-methoxybenzamide
CID 47102628

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-(4-butoxy-3-methoxyphenyl)acetic acid?
The IUPAC name of (2R)-2-amino-2-(4-butoxy-3-methoxyphenyl)acetic acid (CID 7139531) is (2R)-2-amino-2-(4-butoxy-3-methoxyphenyl)acetic acid.
What is the SMILES notation for (2R)-2-amino-2-(4-butoxy-3-methoxyphenyl)acetic acid?
The canonical SMILES for (2R)-2-amino-2-(4-butoxy-3-methoxyphenyl)acetic acid is CCCCOc1ccc([C@@H](N)C(=O)O)cc1OC.
What is the InChIKey of (2R)-2-amino-2-(4-butoxy-3-methoxyphenyl)acetic acid?
The InChIKey is YJXCKMMTXVDSHK-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-4-7-18-10-6-5-9(8-11(10)17-2)12(14)13(15)16/h5-6,8,12H,3-4,7,14H2,1-2H3,(H,15,16)/t12-/m1/s1.
What are the key properties of (2R)-2-amino-2-(4-butoxy-3-methoxyphenyl)acetic acid?
(2R)-2-amino-2-(4-butoxy-3-methoxyphenyl)acetic acid has a molecular weight of 253.30 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-(4-butoxy-3-methoxyphenyl)acetic acid is sourced from PubChem (CID 7139531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).