2-(5-hydroxypentylamino)-2-(2-hydroxyphenyl)acetic acid

C13H19NO4 — CID 158765005

IUPAC2-(5-hydroxypentylamino)-2-(2-hydroxyphenyl)acetic acid
SMILESO=C(O)C(NCCCCCO)c1ccccc1O
InChIInChI=1S/C13H19NO4/c15-9-5-1-4-8-14-12(13(17)18)10-6-2-3-7-11(10)16/h2-3,6-7,12,14-16H,1,4-5,8-9H2,(H,17,18)
InChIKeyIPDKKOHGBYLWOG-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.27
Rot. Bonds8

About 2-(5-hydroxypentylamino)-2-(2-hydroxyphenyl)acetic acid

2-(5-hydroxypentylamino)-2-(2-hydroxyphenyl)acetic acid (PubChem CID 158765005) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(5-hydroxypentylamino)-2-(2-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(5-hydroxypentylamino)-2-(2-hydroxyphenyl)acetic acid
PubChem CID158765005
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-(5-hydroxypentylamino)-2-(2-hydroxyphenyl)acetic acid
SMILESO=C(O)C(NCCCCCO)c1ccccc1O
InChIInChI=1S/C13H19NO4/c15-9-5-1-4-8-14-12(13(17)18)10-6-2-3-7-11(10)16/h2-3,6-7,12,14-16H,1,4-5,8-9H2,(H,17,18)
InChIKeyIPDKKOHGBYLWOG-UHFFFAOYSA-N
XLogP1.27
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyethylamino)-2-(2-hydroxyphenyl)acetic acid
CID 129275046
2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
CID 14432
2-[2-[[2-amino-1-(2-hydroxyphenyl)-2-oxoethyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
CID 71300819
2-[5-[[carboxy(phenyl)methyl]amino]pentylamino]-2-phenylacetic acid;hydrobromide
CID 54603034
2-[7-[[carboxy(phenyl)methyl]amino]heptylamino]-2-phenylacetic acid;hydrobromide
CID 54599011
7-hydroxy-2-(2-hydroxyphenyl)heptanoic acid
CID 140509835
2-(2-hydroxyphenyl)-2-(prop-2-enylamino)acetic acid
CID 116684987
2-[2-[[formyloxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
CID 58038872
2-(2,3-dimethoxyphenyl)-2-(3-hydroxypropylamino)acetic acid
CID 84747107
ethyl 2-(5-hydroxypentylamino)-2-phenylacetate
CID 107318255
2-(2-bromophenyl)-2-(butylamino)acetic acid
CID 84747018
2-[1-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
CID 141037281

Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxypentylamino)-2-(2-hydroxyphenyl)acetic acid?
The IUPAC name of 2-(5-hydroxypentylamino)-2-(2-hydroxyphenyl)acetic acid (CID 158765005) is 2-(5-hydroxypentylamino)-2-(2-hydroxyphenyl)acetic acid.
What is the SMILES notation for 2-(5-hydroxypentylamino)-2-(2-hydroxyphenyl)acetic acid?
The canonical SMILES for 2-(5-hydroxypentylamino)-2-(2-hydroxyphenyl)acetic acid is O=C(O)C(NCCCCCO)c1ccccc1O.
What is the InChIKey of 2-(5-hydroxypentylamino)-2-(2-hydroxyphenyl)acetic acid?
The InChIKey is IPDKKOHGBYLWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c15-9-5-1-4-8-14-12(13(17)18)10-6-2-3-7-11(10)16/h2-3,6-7,12,14-16H,1,4-5,8-9H2,(H,17,18).
What are the key properties of 2-(5-hydroxypentylamino)-2-(2-hydroxyphenyl)acetic acid?
2-(5-hydroxypentylamino)-2-(2-hydroxyphenyl)acetic acid has a molecular weight of 253.30 g/mol, XLogP of 1.27, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxypentylamino)-2-(2-hydroxyphenyl)acetic acid is sourced from PubChem (CID 158765005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).