(2S,3R)-1-(phenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid

C21H18N2O5 — CID 20811874

IUPAC(2S,3R)-1-(phenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)O)NCCN1C(=O)c1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C21H18N2O5/c24-19(23-10-9-22-17(20(25)26)18(23)21(27)28)14-7-8-16-13(11-14)6-5-12-3-1-2-4-15(12)16/h1-8,11,17-18,22H,9-10H2,(H,25,26)(H,27,28)/t17-,18+/m1/s1
InChIKeyIWWXIZOMXGOTPP-MSOLQXFVSA-N
MW378.38 g/mol
LogP1.94
Rot. Bonds3

About (2S,3R)-1-(phenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid

(2S,3R)-1-(phenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid (PubChem CID 20811874) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is (2S,3R)-1-(phenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-(phenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid
PubChem CID20811874
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name(2S,3R)-1-(phenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)O)NCCN1C(=O)c1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C21H18N2O5/c24-19(23-10-9-22-17(20(25)26)18(23)21(27)28)14-7-8-16-13(11-14)6-5-12-3-1-2-4-15(12)16/h1-8,11,17-18,22H,9-10H2,(H,25,26)(H,27,28)/t17-,18+/m1/s1
InChIKeyIWWXIZOMXGOTPP-MSOLQXFVSA-N
XLogP1.94
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-(phenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid?
The IUPAC name of (2S,3R)-1-(phenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid (CID 20811874) is (2S,3R)-1-(phenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid.
What is the SMILES notation for (2S,3R)-1-(phenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid?
The canonical SMILES for (2S,3R)-1-(phenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid is O=C(O)[C@@H]1[C@H](C(=O)O)NCCN1C(=O)c1ccc2c(ccc3ccccc32)c1.
What is the InChIKey of (2S,3R)-1-(phenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid?
The InChIKey is IWWXIZOMXGOTPP-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H18N2O5/c24-19(23-10-9-22-17(20(25)26)18(23)21(27)28)14-7-8-16-13(11-14)6-5-12-3-1-2-4-15(12)16/h1-8,11,17-18,22H,9-10H2,(H,25,26)(H,27,28)/t17-,18+/m1/s1.
What are the key properties of (2S,3R)-1-(phenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid?
(2S,3R)-1-(phenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid has a molecular weight of 378.38 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-(phenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid is sourced from PubChem (CID 20811874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).