4-hydroxy-3-(methylamino)-4-naphthalen-2-ylbutanoic acid

C15H17NO3 — CID 82348116

IUPAC4-hydroxy-3-(methylamino)-4-naphthalen-2-ylbutanoic acid
SMILESCNC(CC(=O)O)C(O)c1ccc2ccccc2c1
InChIInChI=1S/C15H17NO3/c1-16-13(9-14(17)18)15(19)12-7-6-10-4-2-3-5-11(10)8-12/h2-8,13,15-16,19H,9H2,1H3,(H,17,18)
InChIKeyNEQFLXMMKLHOFS-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.94
Rot. Bonds5

About 4-hydroxy-3-(methylamino)-4-naphthalen-2-ylbutanoic acid

4-hydroxy-3-(methylamino)-4-naphthalen-2-ylbutanoic acid (PubChem CID 82348116) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-hydroxy-3-(methylamino)-4-naphthalen-2-ylbutanoic acid.

Molecular Properties

Compound Name4-hydroxy-3-(methylamino)-4-naphthalen-2-ylbutanoic acid
PubChem CID82348116
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name4-hydroxy-3-(methylamino)-4-naphthalen-2-ylbutanoic acid
SMILESCNC(CC(=O)O)C(O)c1ccc2ccccc2c1
InChIInChI=1S/C15H17NO3/c1-16-13(9-14(17)18)15(19)12-7-6-10-4-2-3-5-11(10)8-12/h2-8,13,15-16,19H,9H2,1H3,(H,17,18)
InChIKeyNEQFLXMMKLHOFS-UHFFFAOYSA-N
XLogP1.94
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid
CID 82348516
(3S)-3-naphthalen-2-ylbutanoic acid
CID 11350489
4-(4-acetamidophenyl)-4-hydroxy-3-(methylamino)butanoic acid
CID 82348713
(3R)-3-[[(2R)-2-hydroxy-2-naphthalen-2-ylethyl]amino]butanoic acid
CID 125470025
(3S)-3-amino-3-naphthalen-2-ylpropanoic acid
CID 7016475
(3R)-3-amino-3-naphthalen-2-ylpropanoic acid;hydrochloride
CID 127263273
N-[(1R)-1-naphthalen-2-ylethyl]-2,2-diphenylacetamide
CID 7899729
3,4-dihydroxy-4-naphthalen-2-ylbutanamide
CID 171899360
3-hydroxy-2-methyl-3-naphthalen-2-yl-1-phenylpropan-1-one
CID 12012921
4-hydroxy-4-(4-methoxy-3-nitrophenyl)-3-(methylamino)butanoic acid
CID 82348827
4-amino-5-hydroxy-5-naphthalen-2-ylpentanoic acid
CID 82348137
4-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxy-3-(methylamino)butanoic acid
CID 82348568

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(methylamino)-4-naphthalen-2-ylbutanoic acid?
The IUPAC name of 4-hydroxy-3-(methylamino)-4-naphthalen-2-ylbutanoic acid (CID 82348116) is 4-hydroxy-3-(methylamino)-4-naphthalen-2-ylbutanoic acid.
What is the SMILES notation for 4-hydroxy-3-(methylamino)-4-naphthalen-2-ylbutanoic acid?
The canonical SMILES for 4-hydroxy-3-(methylamino)-4-naphthalen-2-ylbutanoic acid is CNC(CC(=O)O)C(O)c1ccc2ccccc2c1.
What is the InChIKey of 4-hydroxy-3-(methylamino)-4-naphthalen-2-ylbutanoic acid?
The InChIKey is NEQFLXMMKLHOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-16-13(9-14(17)18)15(19)12-7-6-10-4-2-3-5-11(10)8-12/h2-8,13,15-16,19H,9H2,1H3,(H,17,18).
What are the key properties of 4-hydroxy-3-(methylamino)-4-naphthalen-2-ylbutanoic acid?
4-hydroxy-3-(methylamino)-4-naphthalen-2-ylbutanoic acid has a molecular weight of 259.31 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(methylamino)-4-naphthalen-2-ylbutanoic acid is sourced from PubChem (CID 82348116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).