(2R,3S)-1-(9-iodophenanthrene-3-carbonyl)piperazine-2,3-dicarboxylic acid

C21H17IN2O5 — CID 56945410

IUPAC(2R,3S)-1-(9-iodophenanthrene-3-carbonyl)piperazine-2,3-dicarboxylic acid
SMILESO=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(I)c4ccccc4c3c2)[C@H]1C(=O)O
InChIInChI=1S/C21H17IN2O5/c22-16-10-11-5-6-12(9-15(11)13-3-1-2-4-14(13)16)19(25)24-8-7-23-17(20(26)27)18(24)21(28)29/h1-6,9-10,17-18,23H,7-8H2,(H,26,27)(H,28,29)/t17-,18+/m0/s1
InChIKeyOETACQDMBICFOM-ZWKOTPCHSA-N
MW504.28 g/mol
LogP2.55
Rot. Bonds3

About (2R,3S)-1-(9-iodophenanthrene-3-carbonyl)piperazine-2,3-dicarboxylic acid

(2R,3S)-1-(9-iodophenanthrene-3-carbonyl)piperazine-2,3-dicarboxylic acid (PubChem CID 56945410) has the molecular formula C21H17IN2O5 and a molecular weight of 504.28 g/mol. Its IUPAC name is (2R,3S)-1-(9-iodophenanthrene-3-carbonyl)piperazine-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(2R,3S)-1-(9-iodophenanthrene-3-carbonyl)piperazine-2,3-dicarboxylic acid
PubChem CID56945410
Molecular FormulaC21H17IN2O5
Molecular Weight504.28 g/mol
Exact Mass504.02
IUPAC Name(2R,3S)-1-(9-iodophenanthrene-3-carbonyl)piperazine-2,3-dicarboxylic acid
SMILESO=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(I)c4ccccc4c3c2)[C@H]1C(=O)O
InChIInChI=1S/C21H17IN2O5/c22-16-10-11-5-6-12(9-15(11)13-3-1-2-4-14(13)16)19(25)24-8-7-23-17(20(26)27)18(24)21(28)29/h1-6,9-10,17-18,23H,7-8H2,(H,26,27)(H,28,29)/t17-,18+/m0/s1
InChIKeyOETACQDMBICFOM-ZWKOTPCHSA-N
XLogP2.55
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.28
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-(9-iodophenanthrene-3-carbonyl)piperazine-2,3-dicarboxylic acid?
The IUPAC name of (2R,3S)-1-(9-iodophenanthrene-3-carbonyl)piperazine-2,3-dicarboxylic acid (CID 56945410) is (2R,3S)-1-(9-iodophenanthrene-3-carbonyl)piperazine-2,3-dicarboxylic acid.
What is the SMILES notation for (2R,3S)-1-(9-iodophenanthrene-3-carbonyl)piperazine-2,3-dicarboxylic acid?
The canonical SMILES for (2R,3S)-1-(9-iodophenanthrene-3-carbonyl)piperazine-2,3-dicarboxylic acid is O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(I)c4ccccc4c3c2)[C@H]1C(=O)O.
What is the InChIKey of (2R,3S)-1-(9-iodophenanthrene-3-carbonyl)piperazine-2,3-dicarboxylic acid?
The InChIKey is OETACQDMBICFOM-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H17IN2O5/c22-16-10-11-5-6-12(9-15(11)13-3-1-2-4-14(13)16)19(25)24-8-7-23-17(20(26)27)18(24)21(28)29/h1-6,9-10,17-18,23H,7-8H2,(H,26,27)(H,28,29)/t17-,18+/m0/s1.
What are the key properties of (2R,3S)-1-(9-iodophenanthrene-3-carbonyl)piperazine-2,3-dicarboxylic acid?
(2R,3S)-1-(9-iodophenanthrene-3-carbonyl)piperazine-2,3-dicarboxylic acid has a molecular weight of 504.28 g/mol, XLogP of 2.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-(9-iodophenanthrene-3-carbonyl)piperazine-2,3-dicarboxylic acid is sourced from PubChem (CID 56945410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).