(2S)-2-amino-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanal

C15H17NO3 — CID 89399237

IUPAC(2S)-2-amino-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanal
SMILESN[C@H](C=O)Cc1ccc(C(=O)C2CCCC2=O)cc1
InChIInChI=1S/C15H17NO3/c16-12(9-17)8-10-4-6-11(7-5-10)15(19)13-2-1-3-14(13)18/h4-7,9,12-13H,1-3,8,16H2/t12-,13?/m0/s1
InChIKeySKLABJXRCZGABU-UEWDXFNNSA-N
MW259.31 g/mol
LogP1.31
Rot. Bonds5

About (2S)-2-amino-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanal

(2S)-2-amino-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanal (PubChem CID 89399237) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanal.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanal
PubChem CID89399237
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(2S)-2-amino-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanal
SMILESN[C@H](C=O)Cc1ccc(C(=O)C2CCCC2=O)cc1
InChIInChI=1S/C15H17NO3/c16-12(9-17)8-10-4-6-11(7-5-10)15(19)13-2-1-3-14(13)18/h4-7,9,12-13H,1-3,8,16H2/t12-,13?/m0/s1
InChIKeySKLABJXRCZGABU-UEWDXFNNSA-N
XLogP1.31
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanal?
The IUPAC name of (2S)-2-amino-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanal (CID 89399237) is (2S)-2-amino-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanal.
What is the SMILES notation for (2S)-2-amino-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanal?
The canonical SMILES for (2S)-2-amino-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanal is N[C@H](C=O)Cc1ccc(C(=O)C2CCCC2=O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanal?
The InChIKey is SKLABJXRCZGABU-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H17NO3/c16-12(9-17)8-10-4-6-11(7-5-10)15(19)13-2-1-3-14(13)18/h4-7,9,12-13H,1-3,8,16H2/t12-,13?/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanal?
(2S)-2-amino-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanal has a molecular weight of 259.31 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanal is sourced from PubChem (CID 89399237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).