3-[2-amino-6-[carboxy(hydroxy)methyl]phenyl]propanoic acid

C11H13NO5 — CID 134658028

IUPAC3-[2-amino-6-[carboxy(hydroxy)methyl]phenyl]propanoic acid
SMILESNc1cccc(C(O)C(=O)O)c1CCC(=O)O
InChIInChI=1S/C11H13NO5/c12-8-3-1-2-7(10(15)11(16)17)6(8)4-5-9(13)14/h1-3,10,15H,4-5,12H2,(H,13,14)(H,16,17)
InChIKeyQKJCHWYEXWYRKS-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.40
Rot. Bonds5

About 3-[2-amino-6-[carboxy(hydroxy)methyl]phenyl]propanoic acid

3-[2-amino-6-[carboxy(hydroxy)methyl]phenyl]propanoic acid (PubChem CID 134658028) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-[2-amino-6-[carboxy(hydroxy)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-amino-6-[carboxy(hydroxy)methyl]phenyl]propanoic acid
PubChem CID134658028
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name3-[2-amino-6-[carboxy(hydroxy)methyl]phenyl]propanoic acid
SMILESNc1cccc(C(O)C(=O)O)c1CCC(=O)O
InChIInChI=1S/C11H13NO5/c12-8-3-1-2-7(10(15)11(16)17)6(8)4-5-9(13)14/h1-3,10,15H,4-5,12H2,(H,13,14)(H,16,17)
InChIKeyQKJCHWYEXWYRKS-UHFFFAOYSA-N
XLogP0.40
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(bromomethyl)-3-[carboxy(hydroxy)methyl]phenyl]propanoic acid
CID 134656190
3-(2-amino-6-bromophenyl)propanoic acid
CID 83853286
3-(2-amino-6-ethoxyphenyl)propanoic acid
CID 84676808
3-[3-[carboxy(hydroxy)methyl]-2-cyanophenyl]propanoic acid
CID 135740726
2-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656123
2-[3-ethyl-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656954
4,4-bis(2-aminophenyl)butanoic acid
CID 139607855
4-(2-amino-6-methylphenyl)butanoic acid
CID 83853038
2-hydroxy-2-[3-methyl-2-(3-oxopropyl)phenyl]acetic acid
CID 134657702
2-[3-amino-2-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134624036
2-[3-(3-ethoxy-3-oxopropyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657324
2-[2-amino-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118825025

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-[carboxy(hydroxy)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-amino-6-[carboxy(hydroxy)methyl]phenyl]propanoic acid (CID 134658028) is 3-[2-amino-6-[carboxy(hydroxy)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-amino-6-[carboxy(hydroxy)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-amino-6-[carboxy(hydroxy)methyl]phenyl]propanoic acid is Nc1cccc(C(O)C(=O)O)c1CCC(=O)O.
What is the InChIKey of 3-[2-amino-6-[carboxy(hydroxy)methyl]phenyl]propanoic acid?
The InChIKey is QKJCHWYEXWYRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c12-8-3-1-2-7(10(15)11(16)17)6(8)4-5-9(13)14/h1-3,10,15H,4-5,12H2,(H,13,14)(H,16,17).
What are the key properties of 3-[2-amino-6-[carboxy(hydroxy)methyl]phenyl]propanoic acid?
3-[2-amino-6-[carboxy(hydroxy)methyl]phenyl]propanoic acid has a molecular weight of 239.23 g/mol, XLogP of 0.40, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-[carboxy(hydroxy)methyl]phenyl]propanoic acid is sourced from PubChem (CID 134658028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).