(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2S,3S,6S)-6-ethyl-2-phenylpiperidin-3-amine

C31H34N2O8 — CID 131725987

IUPAC(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2S,3S,6S)-6-ethyl-2-phenylpiperidin-3-amine
SMILESCC[C@H]1CC[C@H](N)[C@H](c2ccccc2)N1.O=C(O)[C@@](O)(C(=O)c1ccccc1)[C@@](O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C18H14O8.C13H20N2/c19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12;1-2-11-8-9-12(14)13(15-11)10-6-4-3-5-7-10/h1-10,25-26H,(H,21,22)(H,23,24);3-7,11-13,15H,2,8-9,14H2,1H3/t17-,18-;11-,12-,13-/m00/s1
InChIKeyCDFPABGCYVOKLE-ALNDACHFSA-N
MW562.62 g/mol
LogP2.60
Rot. Bonds9

About (2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2S,3S,6S)-6-ethyl-2-phenylpiperidin-3-amine

(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2S,3S,6S)-6-ethyl-2-phenylpiperidin-3-amine (PubChem CID 131725987) has the molecular formula C31H34N2O8 and a molecular weight of 562.62 g/mol. Its IUPAC name is (2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2S,3S,6S)-6-ethyl-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2S,3S,6S)-6-ethyl-2-phenylpiperidin-3-amine
PubChem CID131725987
Molecular FormulaC31H34N2O8
Molecular Weight562.62 g/mol
Exact Mass562.23
IUPAC Name(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2S,3S,6S)-6-ethyl-2-phenylpiperidin-3-amine
SMILESCC[C@H]1CC[C@H](N)[C@H](c2ccccc2)N1.O=C(O)[C@@](O)(C(=O)c1ccccc1)[C@@](O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C18H14O8.C13H20N2/c19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12;1-2-11-8-9-12(14)13(15-11)10-6-4-3-5-7-10/h1-10,25-26H,(H,21,22)(H,23,24);3-7,11-13,15H,2,8-9,14H2,1H3/t17-,18-;11-,12-,13-/m00/s1
InChIKeyCDFPABGCYVOKLE-ALNDACHFSA-N
XLogP2.60
TPSA187.25 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.62
LogP ≤ 52.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2S,3S,6S)-6-ethyl-2-phenylpiperidin-3-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2S,3S,6S)-6-ethyl-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2S,3S,6S)-6-ethyl-2-phenylpiperidin-3-amine (CID 131725987) is (2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2S,3S,6S)-6-ethyl-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2S,3S,6S)-6-ethyl-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2S,3S,6S)-6-ethyl-2-phenylpiperidin-3-amine is CC[C@H]1CC[C@H](N)[C@H](c2ccccc2)N1.O=C(O)[C@@](O)(C(=O)c1ccccc1)[C@@](O)(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of (2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2S,3S,6S)-6-ethyl-2-phenylpiperidin-3-amine?
The InChIKey is CDFPABGCYVOKLE-ALNDACHFSA-N. The full InChI is InChI=1S/C18H14O8.C13H20N2/c19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12;1-2-11-8-9-12(14)13(15-11)10-6-4-3-5-7-10/h1-10,25-26H,(H,21,22)(H,23,24);3-7,11-13,15H,2,8-9,14H2,1H3/t17-,18-;11-,12-,13-/m00/s1.
What are the key properties of (2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2S,3S,6S)-6-ethyl-2-phenylpiperidin-3-amine?
(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2S,3S,6S)-6-ethyl-2-phenylpiperidin-3-amine has a molecular weight of 562.62 g/mol, XLogP of 2.60, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2S,3S,6S)-6-ethyl-2-phenylpiperidin-3-amine is sourced from PubChem (CID 131725987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).