3-(2-hydroxyethylamino)-4-(4-methoxyphenyl)butanoic acid

C13H19NO4 — CID 82350647

IUPAC3-(2-hydroxyethylamino)-4-(4-methoxyphenyl)butanoic acid
SMILESCOc1ccc(CC(CC(=O)O)NCCO)cc1
InChIInChI=1S/C13H19NO4/c1-18-12-4-2-10(3-5-12)8-11(9-13(16)17)14-6-7-15/h2-5,11,14-15H,6-9H2,1H3,(H,16,17)
InChIKeyOPYZTNUVAWMFSK-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.66
Rot. Bonds8

About 3-(2-hydroxyethylamino)-4-(4-methoxyphenyl)butanoic acid

3-(2-hydroxyethylamino)-4-(4-methoxyphenyl)butanoic acid (PubChem CID 82350647) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-(2-hydroxyethylamino)-4-(4-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name3-(2-hydroxyethylamino)-4-(4-methoxyphenyl)butanoic acid
PubChem CID82350647
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-(2-hydroxyethylamino)-4-(4-methoxyphenyl)butanoic acid
SMILESCOc1ccc(CC(CC(=O)O)NCCO)cc1
InChIInChI=1S/C13H19NO4/c1-18-12-4-2-10(3-5-12)8-11(9-13(16)17)14-6-7-15/h2-5,11,14-15H,6-9H2,1H3,(H,16,17)
InChIKeyOPYZTNUVAWMFSK-UHFFFAOYSA-N
XLogP0.66
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 ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(2-hydroxyethylamino)-4-(4-methoxyphenyl)butanoic 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

3-(butan-2-ylamino)-4-(4-methoxyphenyl)butanoic acid
CID 82350646
2-chloro-N-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]acetamide
CID 118117352
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
methyl (3S)-3-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)butanoate
CID 167813974
4-(4-acetamidophenyl)-3-(2-methoxyethylamino)butanoic acid
CID 82350789
3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)butanoic acid
CID 82352335
3-(2-hydroxyethylamino)-4-(4-methoxy-2,5-dimethylphenyl)butanoic acid
CID 82351155
2-(2-hydroxyethylamino)-2-(4-methoxyphenyl)acetic acid
CID 82027139
4,4-dihydroxy-3-[(4-methoxyphenyl)methylamino]butanoic acid
CID 20646788
N-[(2S)-1-methoxy-3-(4-methoxyphenyl)propan-2-yl]acetamide
CID 71195446
4-(4-methylphenyl)-3-(pentylamino)butanoic acid
CID 82350428
3-(3-methylbutylamino)-4-(4-propan-2-ylphenyl)butanoic acid
CID 82350519

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylamino)-4-(4-methoxyphenyl)butanoic acid?
The IUPAC name of 3-(2-hydroxyethylamino)-4-(4-methoxyphenyl)butanoic acid (CID 82350647) is 3-(2-hydroxyethylamino)-4-(4-methoxyphenyl)butanoic acid.
What is the SMILES notation for 3-(2-hydroxyethylamino)-4-(4-methoxyphenyl)butanoic acid?
The canonical SMILES for 3-(2-hydroxyethylamino)-4-(4-methoxyphenyl)butanoic acid is COc1ccc(CC(CC(=O)O)NCCO)cc1.
What is the InChIKey of 3-(2-hydroxyethylamino)-4-(4-methoxyphenyl)butanoic acid?
The InChIKey is OPYZTNUVAWMFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-18-12-4-2-10(3-5-12)8-11(9-13(16)17)14-6-7-15/h2-5,11,14-15H,6-9H2,1H3,(H,16,17).
What are the key properties of 3-(2-hydroxyethylamino)-4-(4-methoxyphenyl)butanoic acid?
3-(2-hydroxyethylamino)-4-(4-methoxyphenyl)butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.66, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylamino)-4-(4-methoxyphenyl)butanoic acid is sourced from PubChem (CID 82350647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).