(2R)-2-benzamido-3-pyren-1-ylpropanoic acid

C26H19NO3 — CID 101123697

IUPAC(2R)-2-benzamido-3-pyren-1-ylpropanoic acid
SMILESO=C(N[C@H](Cc1ccc2ccc3cccc4ccc1c2c34)C(=O)O)c1ccccc1
InChIInChI=1S/C26H19NO3/c28-25(19-5-2-1-3-6-19)27-22(26(29)30)15-20-12-11-18-10-9-16-7-4-8-17-13-14-21(20)24(18)23(16)17/h1-14,22H,15H2,(H,27,28)(H,29,30)/t22-/m1/s1
InChIKeyFEIJBLLFBKGBJQ-JOCHJYFZSA-N
MW393.44 g/mol
LogP5.01
Rot. Bonds5

About (2R)-2-benzamido-3-pyren-1-ylpropanoic acid

(2R)-2-benzamido-3-pyren-1-ylpropanoic acid (PubChem CID 101123697) has the molecular formula C26H19NO3 and a molecular weight of 393.44 g/mol. Its IUPAC name is (2R)-2-benzamido-3-pyren-1-ylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-benzamido-3-pyren-1-ylpropanoic acid
PubChem CID101123697
Molecular FormulaC26H19NO3
Molecular Weight393.44 g/mol
Exact Mass393.14
IUPAC Name(2R)-2-benzamido-3-pyren-1-ylpropanoic acid
SMILESO=C(N[C@H](Cc1ccc2ccc3cccc4ccc1c2c34)C(=O)O)c1ccccc1
InChIInChI=1S/C26H19NO3/c28-25(19-5-2-1-3-6-19)27-22(26(29)30)15-20-12-11-18-10-9-16-7-4-8-17-13-14-21(20)24(18)23(16)17/h1-14,22H,15H2,(H,27,28)(H,29,30)/t22-/m1/s1
InChIKeyFEIJBLLFBKGBJQ-JOCHJYFZSA-N
XLogP5.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-2-benzamido-3-pyren-1-ylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-benzamido-3-naphthalen-2-ylpropanoic acid
CID 18652421
2-benzamido-3-(2,6-dichlorophenyl)propanoic acid
CID 18186664
[(2S)-1-butoxy-1-oxo-3-pyren-1-ylpropan-2-yl]carbamic acid
CID 174980675
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
2-benzamido-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 3511443
(2S)-2-benzamido-3-bromopropanoic acid
CID 134897553
trihydroxy-[4-(pyren-1-ylmethylcarbamoyl)phenyl]boranuide
CID 132503233
2-benzamido-3-pyridin-4-ylpropanoic acid
CID 19602413
(2R)-2-benzamido-3-(3-fluorophenyl)propanoic acid
CID 15679298
2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid
CID 54792366
(2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid
CID 70138871
2-benzamido-4-oxobutanoic acid
CID 19361902

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzamido-3-pyren-1-ylpropanoic acid?
The IUPAC name of (2R)-2-benzamido-3-pyren-1-ylpropanoic acid (CID 101123697) is (2R)-2-benzamido-3-pyren-1-ylpropanoic acid.
What is the SMILES notation for (2R)-2-benzamido-3-pyren-1-ylpropanoic acid?
The canonical SMILES for (2R)-2-benzamido-3-pyren-1-ylpropanoic acid is O=C(N[C@H](Cc1ccc2ccc3cccc4ccc1c2c34)C(=O)O)c1ccccc1.
What is the InChIKey of (2R)-2-benzamido-3-pyren-1-ylpropanoic acid?
The InChIKey is FEIJBLLFBKGBJQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H19NO3/c28-25(19-5-2-1-3-6-19)27-22(26(29)30)15-20-12-11-18-10-9-16-7-4-8-17-13-14-21(20)24(18)23(16)17/h1-14,22H,15H2,(H,27,28)(H,29,30)/t22-/m1/s1.
What are the key properties of (2R)-2-benzamido-3-pyren-1-ylpropanoic acid?
(2R)-2-benzamido-3-pyren-1-ylpropanoic acid has a molecular weight of 393.44 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzamido-3-pyren-1-ylpropanoic acid is sourced from PubChem (CID 101123697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).