2-(4-methoxybutylamino)-2-phenylacetic acid

C13H19NO3 — CID 104648437

IUPAC2-(4-methoxybutylamino)-2-phenylacetic acid
SMILESCOCCCCNC(C(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO3/c1-17-10-6-5-9-14-12(13(15)16)11-7-3-2-4-8-11/h2-4,7-8,12,14H,5-6,9-10H2,1H3,(H,15,16)
InChIKeyWWCUBVQAJBZIMK-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.83
Rot. Bonds8

About 2-(4-methoxybutylamino)-2-phenylacetic acid

2-(4-methoxybutylamino)-2-phenylacetic acid (PubChem CID 104648437) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(4-methoxybutylamino)-2-phenylacetic acid.

Molecular Properties

Compound Name2-(4-methoxybutylamino)-2-phenylacetic acid
PubChem CID104648437
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-(4-methoxybutylamino)-2-phenylacetic acid
SMILESCOCCCCNC(C(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO3/c1-17-10-6-5-9-14-12(13(15)16)11-7-3-2-4-8-11/h2-4,7-8,12,14H,5-6,9-10H2,1H3,(H,15,16)
InChIKeyWWCUBVQAJBZIMK-UHFFFAOYSA-N
XLogP1.83
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.83
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

2-[5-[[carboxy(phenyl)methyl]amino]pentylamino]-2-phenylacetic acid;hydrobromide
CID 54603034
2-[7-[[carboxy(phenyl)methyl]amino]heptylamino]-2-phenylacetic acid;hydrobromide
CID 54599011
(2R)-2-(pentylamino)-2-phenylacetic acid
CID 94357515
ethyl 2-(3-methoxypropylamino)-2-phenylacetate
CID 103600852
2-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylacetic acid
CID 106248272
2-(2-methoxyphenyl)-2-(3-methoxypropylamino)acetic acid
CID 84745991
2-(3-ethoxyphenyl)-2-(3-methoxypropylamino)acetic acid
CID 84747614
2-(4-hydroxypentylamino)-2-phenylacetic acid
CID 106136977
2-(3,3-dimethylbutylamino)-2-phenylacetic acid
CID 62108848
(2S)-2-(3-methoxypropanoylamino)-2-phenylacetic acid
CID 93310108
2-(2-fluoroethylamino)-2-phenylacetic acid
CID 80695440
(2S)-2-[(2-amino-5-methoxypentanoyl)amino]-2-phenylacetic acid
CID 103871010

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxybutylamino)-2-phenylacetic acid?
The IUPAC name of 2-(4-methoxybutylamino)-2-phenylacetic acid (CID 104648437) is 2-(4-methoxybutylamino)-2-phenylacetic acid.
What is the SMILES notation for 2-(4-methoxybutylamino)-2-phenylacetic acid?
The canonical SMILES for 2-(4-methoxybutylamino)-2-phenylacetic acid is COCCCCNC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(4-methoxybutylamino)-2-phenylacetic acid?
The InChIKey is WWCUBVQAJBZIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-17-10-6-5-9-14-12(13(15)16)11-7-3-2-4-8-11/h2-4,7-8,12,14H,5-6,9-10H2,1H3,(H,15,16).
What are the key properties of 2-(4-methoxybutylamino)-2-phenylacetic acid?
2-(4-methoxybutylamino)-2-phenylacetic acid has a molecular weight of 237.30 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybutylamino)-2-phenylacetic acid is sourced from PubChem (CID 104648437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).