3-hydroxy-4-[2-(2-methoxy-5-methylphenyl)ethylamino]butanoic acid

C14H21NO4 — CID 115123097

IUPAC3-hydroxy-4-[2-(2-methoxy-5-methylphenyl)ethylamino]butanoic acid
SMILESCOc1ccc(C)cc1CCNCC(O)CC(=O)O
InChIInChI=1S/C14H21NO4/c1-10-3-4-13(19-2)11(7-10)5-6-15-9-12(16)8-14(17)18/h3-4,7,12,15-16H,5-6,8-9H2,1-2H3,(H,17,18)
InChIKeyRDCQQYRMGYRNMO-UHFFFAOYSA-N
MW267.32 g/mol
LogP0.97
Rot. Bonds8

About 3-hydroxy-4-[2-(2-methoxy-5-methylphenyl)ethylamino]butanoic acid

3-hydroxy-4-[2-(2-methoxy-5-methylphenyl)ethylamino]butanoic acid (PubChem CID 115123097) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 3-hydroxy-4-[2-(2-methoxy-5-methylphenyl)ethylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[2-(2-methoxy-5-methylphenyl)ethylamino]butanoic acid
PubChem CID115123097
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name3-hydroxy-4-[2-(2-methoxy-5-methylphenyl)ethylamino]butanoic acid
SMILESCOc1ccc(C)cc1CCNCC(O)CC(=O)O
InChIInChI=1S/C14H21NO4/c1-10-3-4-13(19-2)11(7-10)5-6-15-9-12(16)8-14(17)18/h3-4,7,12,15-16H,5-6,8-9H2,1-2H3,(H,17,18)
InChIKeyRDCQQYRMGYRNMO-UHFFFAOYSA-N
XLogP0.97
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 50.97
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-methoxyphenyl)ethylamino]butanoic acid
CID 106261779
2-amino-3-[2-(2-methoxy-5-methylphenyl)ethylamino]propanoic acid
CID 115240818
3-hydroxy-4-(2-methoxy-5-methylphenyl)butanoic acid
CID 82080605
methyl 3-[2-(2-methoxy-5-methylphenyl)ethylamino]propanoate
CID 115232481
3-hydroxy-4-[2-(2-methylphenyl)ethylamino]butanoic acid
CID 103256406
4-[2-(4-fluoro-2-methylphenyl)ethylamino]-3-hydroxybutanoic acid
CID 103257010
2-[2-(2-methoxy-5-methylphenyl)ethylamino]ethanethiol
CID 115224182
N-(hydrazinylmethyl)-2-(2-methoxy-5-methylphenyl)ethanamine
CID 115261072
2-amino-N-[2-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 94684158
N'-[2-(2-methoxy-5-methylphenyl)ethyl]-2,2-dimethylpropane-1,3-diamine
CID 115200149
3-hydroxy-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 82366721
1-amino-3-[2-(5-bromo-2-methoxyphenyl)ethylamino]propan-2-ol
CID 115121601

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[2-(2-methoxy-5-methylphenyl)ethylamino]butanoic acid?
The IUPAC name of 3-hydroxy-4-[2-(2-methoxy-5-methylphenyl)ethylamino]butanoic acid (CID 115123097) is 3-hydroxy-4-[2-(2-methoxy-5-methylphenyl)ethylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-4-[2-(2-methoxy-5-methylphenyl)ethylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-4-[2-(2-methoxy-5-methylphenyl)ethylamino]butanoic acid is COc1ccc(C)cc1CCNCC(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-[2-(2-methoxy-5-methylphenyl)ethylamino]butanoic acid?
The InChIKey is RDCQQYRMGYRNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-10-3-4-13(19-2)11(7-10)5-6-15-9-12(16)8-14(17)18/h3-4,7,12,15-16H,5-6,8-9H2,1-2H3,(H,17,18).
What are the key properties of 3-hydroxy-4-[2-(2-methoxy-5-methylphenyl)ethylamino]butanoic acid?
3-hydroxy-4-[2-(2-methoxy-5-methylphenyl)ethylamino]butanoic acid has a molecular weight of 267.32 g/mol, XLogP of 0.97, 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-methoxy-5-methylphenyl)ethylamino]butanoic acid is sourced from PubChem (CID 115123097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).