3-amino-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid

C15H15NO3 — CID 116920774

IUPAC3-amino-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid
SMILESCc1ccc2cc(C(=O)C(N)CC(=O)O)ccc2c1
InChIInChI=1S/C15H15NO3/c1-9-2-3-11-7-12(5-4-10(11)6-9)15(19)13(16)8-14(17)18/h2-7,13H,8,16H2,1H3,(H,17,18)
InChIKeyDARCAMMCMAQDTK-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.13
Rot. Bonds4

About 3-amino-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid

3-amino-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid (PubChem CID 116920774) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-amino-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid
PubChem CID116920774
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name3-amino-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid
SMILESCc1ccc2cc(C(=O)C(N)CC(=O)O)ccc2c1
InChIInChI=1S/C15H15NO3/c1-9-2-3-11-7-12(5-4-10(11)6-9)15(19)13(16)8-14(17)18/h2-7,13H,8,16H2,1H3,(H,17,18)
InChIKeyDARCAMMCMAQDTK-UHFFFAOYSA-N
XLogP2.13
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid
CID 116918330
2-methyl-1-(6-methylnaphthalen-2-yl)propan-1-one
CID 13199366
3-amino-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid
CID 82348857
2-amino-4-methyl-1-naphthalen-2-ylpentan-1-one
CID 116553536
(2R)-2-amino-4-methyl-1-naphthalen-2-ylpentan-1-one
CID 102464315
3-amino-1-(6-methylnaphthalen-2-yl)propan-1-one
CID 116915436
(2S)-2-amino-4-methyl-1-(4-methylphenyl)pentan-1-one
CID 10104411
2-bromo-1-(6-methylnaphthalen-2-yl)ethanone
CID 12698900
CID 88929951
CID 88929951
2-amino-3-methoxy-1-naphthalen-2-ylpropan-1-one
CID 116594058
2,4-diamino-4-(6-methylnaphthalen-2-yl)butanoic acid
CID 116942743
mercury(2+);bis(6-methylnaphthalene-2-carboxylate)
CID 22604897

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid (CID 116920774) is 3-amino-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid is Cc1ccc2cc(C(=O)C(N)CC(=O)O)ccc2c1.
What is the InChIKey of 3-amino-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid?
The InChIKey is DARCAMMCMAQDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-9-2-3-11-7-12(5-4-10(11)6-9)15(19)13(16)8-14(17)18/h2-7,13H,8,16H2,1H3,(H,17,18).
What are the key properties of 3-amino-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid?
3-amino-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid has a molecular weight of 257.29 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 116920774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).