2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]pentanoic acid

C17H21NO3 — CID 82313318

IUPAC2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]pentanoic acid
SMILESCCCC(NCC(O)c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C17H21NO3/c1-2-5-15(17(20)21)18-11-16(19)14-9-8-12-6-3-4-7-13(12)10-14/h3-4,6-10,15-16,18-19H,2,5,11H2,1H3,(H,20,21)
InChIKeyIBVQMWQHTGQLFY-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.72
Rot. Bonds7

About 2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]pentanoic acid

2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]pentanoic acid (PubChem CID 82313318) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]pentanoic acid
PubChem CID82313318
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]pentanoic acid
SMILESCCCC(NCC(O)c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C17H21NO3/c1-2-5-15(17(20)21)18-11-16(19)14-9-8-12-6-3-4-7-13(12)10-14/h3-4,6-10,15-16,18-19H,2,5,11H2,1H3,(H,20,21)
InChIKeyIBVQMWQHTGQLFY-UHFFFAOYSA-N
XLogP2.72
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]pentanoic acid?
The IUPAC name of 2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]pentanoic acid (CID 82313318) is 2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]pentanoic acid.
What is the SMILES notation for 2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]pentanoic acid?
The canonical SMILES for 2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]pentanoic acid is CCCC(NCC(O)c1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of 2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]pentanoic acid?
The InChIKey is IBVQMWQHTGQLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-2-5-15(17(20)21)18-11-16(19)14-9-8-12-6-3-4-7-13(12)10-14/h3-4,6-10,15-16,18-19H,2,5,11H2,1H3,(H,20,21).
What are the key properties of 2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]pentanoic acid?
2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]pentanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]pentanoic acid is sourced from PubChem (CID 82313318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).