3-hydroxy-4-[2-(2-methoxyphenyl)ethylamino]butanoic acid

C13H19NO4 — CID 106261779

IUPAC3-hydroxy-4-[2-(2-methoxyphenyl)ethylamino]butanoic acid
SMILESCOc1ccccc1CCNCC(O)CC(=O)O
InChIInChI=1S/C13H19NO4/c1-18-12-5-3-2-4-10(12)6-7-14-9-11(15)8-13(16)17/h2-5,11,14-15H,6-9H2,1H3,(H,16,17)
InChIKeyNEQKFTYPBNWFDY-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.66
Rot. Bonds8

About 3-hydroxy-4-[2-(2-methoxyphenyl)ethylamino]butanoic acid

3-hydroxy-4-[2-(2-methoxyphenyl)ethylamino]butanoic acid (PubChem CID 106261779) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-hydroxy-4-[2-(2-methoxyphenyl)ethylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[2-(2-methoxyphenyl)ethylamino]butanoic acid
PubChem CID106261779
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-hydroxy-4-[2-(2-methoxyphenyl)ethylamino]butanoic acid
SMILESCOc1ccccc1CCNCC(O)CC(=O)O
InChIInChI=1S/C13H19NO4/c1-18-12-5-3-2-4-10(12)6-7-14-9-11(15)8-13(16)17/h2-5,11,14-15H,6-9H2,1H3,(H,16,17)
InChIKeyNEQKFTYPBNWFDY-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

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-[2-(2-methoxy-5-methylphenyl)ethylamino]butanoic acid
CID 115123097
3-hydroxy-4-[2-(2-methylphenyl)ethylamino]butanoic acid
CID 103256406
4-[2-(2-bromophenyl)ethylamino]-3-hydroxybutanoic acid
CID 115123124
3-[2-(2-methoxyphenyl)ethylamino]-2-(methylamino)propanoic acid
CID 115256258
methyl 2-bromo-3-[2-(2-methoxyphenyl)ethylamino]propanoate
CID 106261817
N-[2-(2-methoxyphenyl)ethyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405438
1-(cyclopropylmethoxy)-3-[2-(2-methoxyphenyl)ethylamino]propan-2-ol
CID 106261580
4-[2-(2-methoxyphenyl)ethylamino]butan-2-ol
CID 106261294
1-(furan-2-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanol
CID 106261262
4-[2-(4-fluoro-2-methylphenyl)ethylamino]-3-hydroxybutanoic acid
CID 103257010
N'-[2-(2-methoxyphenyl)ethyl]-2-methylpropane-1,3-diamine
CID 115198802
2-[2-(2-methoxyphenyl)ethylamino]-2-methylpropanoic acid
CID 94687146

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[2-(2-methoxyphenyl)ethylamino]butanoic acid?
The IUPAC name of 3-hydroxy-4-[2-(2-methoxyphenyl)ethylamino]butanoic acid (CID 106261779) is 3-hydroxy-4-[2-(2-methoxyphenyl)ethylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-4-[2-(2-methoxyphenyl)ethylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-4-[2-(2-methoxyphenyl)ethylamino]butanoic acid is COc1ccccc1CCNCC(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-[2-(2-methoxyphenyl)ethylamino]butanoic acid?
The InChIKey is NEQKFTYPBNWFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-18-12-5-3-2-4-10(12)6-7-14-9-11(15)8-13(16)17/h2-5,11,14-15H,6-9H2,1H3,(H,16,17).
What are the key properties of 3-hydroxy-4-[2-(2-methoxyphenyl)ethylamino]butanoic acid?
3-hydroxy-4-[2-(2-methoxyphenyl)ethylamino]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-hydroxy-4-[2-(2-methoxyphenyl)ethylamino]butanoic acid is sourced from PubChem (CID 106261779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).