2-amino-3-[4-(naphthalene-2-carbonyloxy)phenyl]propanoic acid

C20H17NO4 — CID 72699276

IUPAC2-amino-3-[4-(naphthalene-2-carbonyloxy)phenyl]propanoic acid
SMILESNC(Cc1ccc(OC(=O)c2ccc3ccccc3c2)cc1)C(=O)O
InChIInChI=1S/C20H17NO4/c21-18(19(22)23)11-13-5-9-17(10-6-13)25-20(24)16-8-7-14-3-1-2-4-15(14)12-16/h1-10,12,18H,11,21H2,(H,22,23)
InChIKeyGTEZSHJBMRWRIG-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.01
Rot. Bonds5

About 2-amino-3-[4-(naphthalene-2-carbonyloxy)phenyl]propanoic acid

2-amino-3-[4-(naphthalene-2-carbonyloxy)phenyl]propanoic acid (PubChem CID 72699276) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-amino-3-[4-(naphthalene-2-carbonyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(naphthalene-2-carbonyloxy)phenyl]propanoic acid
PubChem CID72699276
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name2-amino-3-[4-(naphthalene-2-carbonyloxy)phenyl]propanoic acid
SMILESNC(Cc1ccc(OC(=O)c2ccc3ccccc3c2)cc1)C(=O)O
InChIInChI=1S/C20H17NO4/c21-18(19(22)23)11-13-5-9-17(10-6-13)25-20(24)16-8-7-14-3-1-2-4-15(14)12-16/h1-10,12,18H,11,21H2,(H,22,23)
InChIKeyGTEZSHJBMRWRIG-UHFFFAOYSA-N
XLogP3.01
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(naphthalene-2-carbonyloxy)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(naphthalene-2-carbonyloxy)phenyl]propanoic acid (CID 72699276) is 2-amino-3-[4-(naphthalene-2-carbonyloxy)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(naphthalene-2-carbonyloxy)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(naphthalene-2-carbonyloxy)phenyl]propanoic acid is NC(Cc1ccc(OC(=O)c2ccc3ccccc3c2)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-(naphthalene-2-carbonyloxy)phenyl]propanoic acid?
The InChIKey is GTEZSHJBMRWRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c21-18(19(22)23)11-13-5-9-17(10-6-13)25-20(24)16-8-7-14-3-1-2-4-15(14)12-16/h1-10,12,18H,11,21H2,(H,22,23).
What are the key properties of 2-amino-3-[4-(naphthalene-2-carbonyloxy)phenyl]propanoic acid?
2-amino-3-[4-(naphthalene-2-carbonyloxy)phenyl]propanoic acid has a molecular weight of 335.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(naphthalene-2-carbonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 72699276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).