2-amino-3-pyren-1-ylpropanoic acid

C19H15NO2 — CID 53462380

IUPAC2-amino-3-pyren-1-ylpropanoic acid
SMILESNC(Cc1ccc2ccc3cccc4ccc1c2c34)C(=O)O
InChIInChI=1S/C19H15NO2/c20-16(19(21)22)10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)18(13)17(11)12/h1-9,16H,10,20H2,(H,21,22)
InChIKeyVTMOPDBUZPBOPL-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.54
Rot. Bonds3

About 2-amino-3-pyren-1-ylpropanoic acid

2-amino-3-pyren-1-ylpropanoic acid (PubChem CID 53462380) has the molecular formula C19H15NO2 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-amino-3-pyren-1-ylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-pyren-1-ylpropanoic acid
PubChem CID53462380
Molecular FormulaC19H15NO2
Molecular Weight289.33 g/mol
Exact Mass289.11
IUPAC Name2-amino-3-pyren-1-ylpropanoic acid
SMILESNC(Cc1ccc2ccc3cccc4ccc1c2c34)C(=O)O
InChIInChI=1S/C19H15NO2/c20-16(19(21)22)10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)18(13)17(11)12/h1-9,16H,10,20H2,(H,21,22)
InChIKeyVTMOPDBUZPBOPL-UHFFFAOYSA-N
XLogP3.54
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(8-methylnaphthalen-1-yl)propanoic acid
CID 138535602
(2R)-2-benzamido-3-pyren-1-ylpropanoic acid
CID 101123697
(2R)-2-amino-3-(2-aminoquinolin-5-yl)propanoic acid
CID 177277795
4-pyren-1-ylbutanoic acid
CID 158173508
(2S)-2-amino-3-(7-phenanthren-4-yl-1H-indol-3-yl)propanoic acid
CID 162462330
3-amino-4-naphthalen-1-ylbutan-2-one
CID 90132705
(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-naphthalen-1-ylpropanoic acid
CID 161034514
2-amino-3-(3-hydroxy-2-methoxyphenyl)propanoic acid
CID 117301143
1-ethylpyrene;propane
CID 144711239
1-ethylpyrene;methane
CID 142201759
bis(pyren-1-ylmethanamine);dihydrochloride
CID 159102456
[(2S)-1-butoxy-1-oxo-3-pyren-1-ylpropan-2-yl]carbamic acid
CID 174980675

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-pyren-1-ylpropanoic acid?
The IUPAC name of 2-amino-3-pyren-1-ylpropanoic acid (CID 53462380) is 2-amino-3-pyren-1-ylpropanoic acid.
What is the SMILES notation for 2-amino-3-pyren-1-ylpropanoic acid?
The canonical SMILES for 2-amino-3-pyren-1-ylpropanoic acid is NC(Cc1ccc2ccc3cccc4ccc1c2c34)C(=O)O.
What is the InChIKey of 2-amino-3-pyren-1-ylpropanoic acid?
The InChIKey is VTMOPDBUZPBOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2/c20-16(19(21)22)10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)18(13)17(11)12/h1-9,16H,10,20H2,(H,21,22).
What are the key properties of 2-amino-3-pyren-1-ylpropanoic acid?
2-amino-3-pyren-1-ylpropanoic acid has a molecular weight of 289.33 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-pyren-1-ylpropanoic acid is sourced from PubChem (CID 53462380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).