3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropanoic acid

C13H11NO4 — CID 62231947

IUPAC3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1cccc2c(O)cccc12
InChIInChI=1S/C13H11NO4/c15-11-6-2-3-8-9(11)4-1-5-10(8)14-12(16)7-13(17)18/h1-6,15H,7H2,(H,14,16)(H,17,18)
InChIKeyJTJCVCDIWLVUKA-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.96
Rot. Bonds3

About 3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropanoic acid

3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropanoic acid (PubChem CID 62231947) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is 3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropanoic acid
PubChem CID62231947
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1cccc2c(O)cccc12
InChIInChI=1S/C13H11NO4/c15-11-6-2-3-8-9(11)4-1-5-10(8)14-12(16)7-13(17)18/h1-6,15H,7H2,(H,14,16)(H,17,18)
InChIKeyJTJCVCDIWLVUKA-UHFFFAOYSA-N
XLogP1.96
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-hydroxynaphthalen-1-yl)propanamide
CID 12882754
3-(2-hydroxyanilino)-3-oxopropanoic acid
CID 69016240
2-amino-N-[2-[(5-hydroxynaphthalen-1-yl)amino]-2-oxoethyl]acetamide
CID 60849261
3-amino-N-(5-hydroxynaphthalen-1-yl)butanamide
CID 60841593
1-[2-[(5-hydroxynaphthalen-1-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 17422094
N'-(5-hydroxynaphthalen-1-yl)-N-(2-hydroxyphenyl)oxamide
CID 108509252
2-(2-aminoethoxy)-N-(5-hydroxynaphthalen-1-yl)acetamide
CID 79473649
N-(5-hydroxynaphthalen-1-yl)-2-propoxyacetamide
CID 107941689
N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 43700254
N-(5-hydroxynaphthalen-1-yl)-2,2-dimethylpropanamide
CID 64590909
3-phenyl-N-[5-(3-phenylpropanoylamino)naphthalen-1-yl]propanamide
CID 1010239
2-hydroxyethyl N-(5-hydroxynaphthalen-1-yl)carbamate
CID 79346430

Frequently Asked Questions

What is the IUPAC name of 3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropanoic acid (CID 62231947) is 3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropanoic acid is O=C(O)CC(=O)Nc1cccc2c(O)cccc12.
What is the InChIKey of 3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropanoic acid?
The InChIKey is JTJCVCDIWLVUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c15-11-6-2-3-8-9(11)4-1-5-10(8)14-12(16)7-13(17)18/h1-6,15H,7H2,(H,14,16)(H,17,18).
What are the key properties of 3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropanoic acid?
3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropanoic acid has a molecular weight of 245.23 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 62231947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).