2-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylacetic acid

C13H19NO4 — CID 106248272

IUPAC2-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylacetic acid
SMILESCOCC(O)CCNC(C(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO4/c1-18-9-11(15)7-8-14-12(13(16)17)10-5-3-2-4-6-10/h2-6,11-12,14-15H,7-9H2,1H3,(H,16,17)
InChIKeyWDGWEJIDAOQCCF-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.80
Rot. Bonds8

About 2-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylacetic acid

2-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylacetic acid (PubChem CID 106248272) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylacetic acid
PubChem CID106248272
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylacetic acid
SMILESCOCC(O)CCNC(C(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO4/c1-18-9-11(15)7-8-14-12(13(16)17)10-5-3-2-4-6-10/h2-6,11-12,14-15H,7-9H2,1H3,(H,16,17)
InChIKeyWDGWEJIDAOQCCF-UHFFFAOYSA-N
XLogP0.80
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylacetic 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-(4-methoxybutylamino)-2-phenylacetic acid
CID 104648437
(2R)-2-phenyl-2-(3-phenylbutylamino)acetic acid
CID 122038049
2-(4-hydroxypentylamino)-2-phenylacetic acid
CID 106136977
1-methoxy-4-[[(2-methylphenyl)-phenylmethyl]amino]butan-2-ol
CID 110011394
1-methoxy-4-(2-phenylpropylamino)butan-2-ol
CID 107095218
2-cyano-N-(3-hydroxy-4-methoxybutyl)-2-phenylacetamide
CID 106247860
2-(3,3-dimethylbutylamino)-2-phenylacetic acid
CID 62108848
2-[5-[[carboxy(phenyl)methyl]amino]pentylamino]-2-phenylacetic acid;hydrobromide
CID 54603034
2-(2-fluoroethylamino)-2-phenylacetic acid
CID 80695440
2-[7-[[carboxy(phenyl)methyl]amino]heptylamino]-2-phenylacetic acid;hydrobromide
CID 54599011
1-(3-hydroxy-4-methoxybutyl)-3-phenylurea
CID 103875503
(E)-N-(3-hydroxy-4-methoxybutyl)-3-phenylprop-2-enamide
CID 113343565

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylacetic acid?
The IUPAC name of 2-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylacetic acid (CID 106248272) is 2-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylacetic acid?
The canonical SMILES for 2-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylacetic acid is COCC(O)CCNC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylacetic acid?
The InChIKey is WDGWEJIDAOQCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-18-9-11(15)7-8-14-12(13(16)17)10-5-3-2-4-6-10/h2-6,11-12,14-15H,7-9H2,1H3,(H,16,17).
What are the key properties of 2-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylacetic acid?
2-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylacetic acid has a molecular weight of 253.30 g/mol, XLogP of 0.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylacetic acid is sourced from PubChem (CID 106248272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).