(4S)-2-oxo-4-(3-phenylpropyl)pentanedioic acid

C14H16O5 — CID 156583248

IUPAC(4S)-2-oxo-4-(3-phenylpropyl)pentanedioic acid
SMILESO=C(O)C(=O)CC(CCCc1ccccc1)C(=O)O
InChIInChI=1S/C14H16O5/c15-12(14(18)19)9-11(13(16)17)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,16,17)(H,18,19)
InChIKeyJBXWROHAFLSAHP-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.75
Rot. Bonds8

About (4S)-2-oxo-4-(3-phenylpropyl)pentanedioic acid

(4S)-2-oxo-4-(3-phenylpropyl)pentanedioic acid (PubChem CID 156583248) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is (4S)-2-oxo-4-(3-phenylpropyl)pentanedioic acid.

Molecular Properties

Compound Name(4S)-2-oxo-4-(3-phenylpropyl)pentanedioic acid
PubChem CID156583248
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name(4S)-2-oxo-4-(3-phenylpropyl)pentanedioic acid
SMILESO=C(O)C(=O)CC(CCCc1ccccc1)C(=O)O
InChIInChI=1S/C14H16O5/c15-12(14(18)19)9-11(13(16)17)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,16,17)(H,18,19)
InChIKeyJBXWROHAFLSAHP-UHFFFAOYSA-N
XLogP1.75
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-oxo-4-(3-phenylpropyl)pentanedioic acid?
The IUPAC name of (4S)-2-oxo-4-(3-phenylpropyl)pentanedioic acid (CID 156583248) is (4S)-2-oxo-4-(3-phenylpropyl)pentanedioic acid.
What is the SMILES notation for (4S)-2-oxo-4-(3-phenylpropyl)pentanedioic acid?
The canonical SMILES for (4S)-2-oxo-4-(3-phenylpropyl)pentanedioic acid is O=C(O)C(=O)CC(CCCc1ccccc1)C(=O)O.
What is the InChIKey of (4S)-2-oxo-4-(3-phenylpropyl)pentanedioic acid?
The InChIKey is JBXWROHAFLSAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c15-12(14(18)19)9-11(13(16)17)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,16,17)(H,18,19).
What are the key properties of (4S)-2-oxo-4-(3-phenylpropyl)pentanedioic acid?
(4S)-2-oxo-4-(3-phenylpropyl)pentanedioic acid has a molecular weight of 264.28 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-oxo-4-(3-phenylpropyl)pentanedioic acid is sourced from PubChem (CID 156583248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).