3-(2-amino-4-hydroxynaphthalen-1-yl)propanoic acid

C13H13NO3 — CID 70134664

IUPAC3-(2-amino-4-hydroxynaphthalen-1-yl)propanoic acid
SMILESNc1cc(O)c2ccccc2c1CCC(=O)O
InChIInChI=1S/C13H13NO3/c14-11-7-12(15)10-4-2-1-3-8(10)9(11)5-6-13(16)17/h1-4,7,15H,5-6,14H2,(H,16,17)
InChIKeyVHLNGQHYGDUBRE-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.14
Rot. Bonds3

About 3-(2-amino-4-hydroxynaphthalen-1-yl)propanoic acid

3-(2-amino-4-hydroxynaphthalen-1-yl)propanoic acid (PubChem CID 70134664) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-(2-amino-4-hydroxynaphthalen-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-amino-4-hydroxynaphthalen-1-yl)propanoic acid
PubChem CID70134664
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-(2-amino-4-hydroxynaphthalen-1-yl)propanoic acid
SMILESNc1cc(O)c2ccccc2c1CCC(=O)O
InChIInChI=1S/C13H13NO3/c14-11-7-12(15)10-4-2-1-3-8(10)9(11)5-6-13(16)17/h1-4,7,15H,5-6,14H2,(H,16,17)
InChIKeyVHLNGQHYGDUBRE-UHFFFAOYSA-N
XLogP2.14
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-hydroxynaphthalen-1-yl)propanoic acid?
The IUPAC name of 3-(2-amino-4-hydroxynaphthalen-1-yl)propanoic acid (CID 70134664) is 3-(2-amino-4-hydroxynaphthalen-1-yl)propanoic acid.
What is the SMILES notation for 3-(2-amino-4-hydroxynaphthalen-1-yl)propanoic acid?
The canonical SMILES for 3-(2-amino-4-hydroxynaphthalen-1-yl)propanoic acid is Nc1cc(O)c2ccccc2c1CCC(=O)O.
What is the InChIKey of 3-(2-amino-4-hydroxynaphthalen-1-yl)propanoic acid?
The InChIKey is VHLNGQHYGDUBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c14-11-7-12(15)10-4-2-1-3-8(10)9(11)5-6-13(16)17/h1-4,7,15H,5-6,14H2,(H,16,17).
What are the key properties of 3-(2-amino-4-hydroxynaphthalen-1-yl)propanoic acid?
3-(2-amino-4-hydroxynaphthalen-1-yl)propanoic acid has a molecular weight of 231.25 g/mol, XLogP of 2.14, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-hydroxynaphthalen-1-yl)propanoic acid is sourced from PubChem (CID 70134664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).