3-[(6-methylnaphthalen-2-yl)amino]-3-oxopropanoic acid

C14H13NO3 — CID 115163268

IUPAC3-[(6-methylnaphthalen-2-yl)amino]-3-oxopropanoic acid
SMILESCc1ccc2cc(NC(=O)CC(=O)O)ccc2c1
InChIInChI=1S/C14H13NO3/c1-9-2-3-11-7-12(5-4-10(11)6-9)15-13(16)8-14(17)18/h2-7H,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyWJJKGKZSESMXKJ-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.56
Rot. Bonds3

About 3-[(6-methylnaphthalen-2-yl)amino]-3-oxopropanoic acid

3-[(6-methylnaphthalen-2-yl)amino]-3-oxopropanoic acid (PubChem CID 115163268) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 3-[(6-methylnaphthalen-2-yl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(6-methylnaphthalen-2-yl)amino]-3-oxopropanoic acid
PubChem CID115163268
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name3-[(6-methylnaphthalen-2-yl)amino]-3-oxopropanoic acid
SMILESCc1ccc2cc(NC(=O)CC(=O)O)ccc2c1
InChIInChI=1S/C14H13NO3/c1-9-2-3-11-7-12(5-4-10(11)6-9)15-13(16)8-14(17)18/h2-7H,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyWJJKGKZSESMXKJ-UHFFFAOYSA-N
XLogP2.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(6-methylnaphthalen-2-yl)acetamide
CID 115151559
3-(methylamino)-N-(6-methylnaphthalen-2-yl)propanamide
CID 115153197
3-(4-acetamidoanilino)-3-oxopropanoic acid
CID 55049633
2-methyl-2-(methylamino)-N-(6-methylnaphthalen-2-yl)propanamide
CID 115165612
2-bromo-N-[6-[(2-bromoacetyl)amino]naphthalen-2-yl]acetamide
CID 146415877
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796123
3-(2-bromo-5-methylanilino)-3-oxopropanoic acid
CID 82758877
N-isoquinolin-6-yl-2-(3-methylanilino)acetamide
CID 59857964
1-(aminomethyl)-N-(6-methylnaphthalen-2-yl)cyclobutane-1-carboxamide
CID 115183467
3-(3-fluoro-4-hydroxyanilino)-3-oxopropanoic acid
CID 64782793
2-cyano-3-methyl-N-(6-methylnaphthalen-2-yl)butanamide
CID 115188543
3-(4-methylsulfanylanilino)-3-oxopropanoic acid
CID 62230727

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methylnaphthalen-2-yl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[(6-methylnaphthalen-2-yl)amino]-3-oxopropanoic acid (CID 115163268) is 3-[(6-methylnaphthalen-2-yl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(6-methylnaphthalen-2-yl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(6-methylnaphthalen-2-yl)amino]-3-oxopropanoic acid is Cc1ccc2cc(NC(=O)CC(=O)O)ccc2c1.
What is the InChIKey of 3-[(6-methylnaphthalen-2-yl)amino]-3-oxopropanoic acid?
The InChIKey is WJJKGKZSESMXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-9-2-3-11-7-12(5-4-10(11)6-9)15-13(16)8-14(17)18/h2-7H,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(6-methylnaphthalen-2-yl)amino]-3-oxopropanoic acid?
3-[(6-methylnaphthalen-2-yl)amino]-3-oxopropanoic acid has a molecular weight of 243.26 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methylnaphthalen-2-yl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 115163268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).