2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]-3-methylbutanoic acid

C17H21NO3 — CID 82313314

IUPAC2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NCC(O)c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C17H21NO3/c1-11(2)16(17(20)21)18-10-15(19)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-16,18-19H,10H2,1-2H3,(H,20,21)
InChIKeyVLVMPUDTWHUARK-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.57
Rot. Bonds6

About 2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]-3-methylbutanoic acid

2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]-3-methylbutanoic acid (PubChem CID 82313314) 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]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]-3-methylbutanoic acid
PubChem CID82313314
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NCC(O)c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C17H21NO3/c1-11(2)16(17(20)21)18-10-15(19)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-16,18-19H,10H2,1-2H3,(H,20,21)
InChIKeyVLVMPUDTWHUARK-UHFFFAOYSA-N
XLogP2.57
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.57
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]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]-3-methylbutanoic acid (CID 82313314) is 2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]-3-methylbutanoic acid is CC(C)C(NCC(O)c1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of 2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]-3-methylbutanoic acid?
The InChIKey is VLVMPUDTWHUARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11(2)16(17(20)21)18-10-15(19)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-16,18-19H,10H2,1-2H3,(H,20,21).
What are the key properties of 2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]-3-methylbutanoic acid?
2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]-3-methylbutanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.57, 6 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]-3-methylbutanoic acid is sourced from PubChem (CID 82313314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).