(2S)-5,21-dioxo-azacyclohenicosane-2,4-dicarboxylic acid

C22H37NO6 — CID 67201600

IUPAC(2S)-5,21-dioxo-azacyclohenicosane-2,4-dicarboxylic acid
SMILESO=C1CCCCCCCCCCCCCCCC(=O)C(C(=O)O)C[C@@H](C(=O)O)N1
InChIInChI=1S/C22H37NO6/c24-19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-20(25)23-18(22(28)29)16-17(19)21(26)27/h17-18H,1-16H2,(H,23,25)(H,26,27)(H,28,29)/t17?,18-/m0/s1
InChIKeyJBCUCKZROSDALH-ZVAWYAOSSA-N
MW411.54 g/mol
LogP4.08
Rot. Bonds2

About (2S)-5,21-dioxo-azacyclohenicosane-2,4-dicarboxylic acid

(2S)-5,21-dioxo-azacyclohenicosane-2,4-dicarboxylic acid (PubChem CID 67201600) has the molecular formula C22H37NO6 and a molecular weight of 411.54 g/mol. Its IUPAC name is (2S)-5,21-dioxo-azacyclohenicosane-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S)-5,21-dioxo-azacyclohenicosane-2,4-dicarboxylic acid
PubChem CID67201600
Molecular FormulaC22H37NO6
Molecular Weight411.54 g/mol
Exact Mass411.26
IUPAC Name(2S)-5,21-dioxo-azacyclohenicosane-2,4-dicarboxylic acid
SMILESO=C1CCCCCCCCCCCCCCCC(=O)C(C(=O)O)C[C@@H](C(=O)O)N1
InChIInChI=1S/C22H37NO6/c24-19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-20(25)23-18(22(28)29)16-17(19)21(26)27/h17-18H,1-16H2,(H,23,25)(H,26,27)(H,28,29)/t17?,18-/m0/s1
InChIKeyJBCUCKZROSDALH-ZVAWYAOSSA-N
XLogP4.08
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-5,21-dioxo-azacyclohenicosane-2,4-dicarboxylic acid?
The IUPAC name of (2S)-5,21-dioxo-azacyclohenicosane-2,4-dicarboxylic acid (CID 67201600) is (2S)-5,21-dioxo-azacyclohenicosane-2,4-dicarboxylic acid.
What is the SMILES notation for (2S)-5,21-dioxo-azacyclohenicosane-2,4-dicarboxylic acid?
The canonical SMILES for (2S)-5,21-dioxo-azacyclohenicosane-2,4-dicarboxylic acid is O=C1CCCCCCCCCCCCCCCC(=O)C(C(=O)O)C[C@@H](C(=O)O)N1.
What is the InChIKey of (2S)-5,21-dioxo-azacyclohenicosane-2,4-dicarboxylic acid?
The InChIKey is JBCUCKZROSDALH-ZVAWYAOSSA-N. The full InChI is InChI=1S/C22H37NO6/c24-19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-20(25)23-18(22(28)29)16-17(19)21(26)27/h17-18H,1-16H2,(H,23,25)(H,26,27)(H,28,29)/t17?,18-/m0/s1.
What are the key properties of (2S)-5,21-dioxo-azacyclohenicosane-2,4-dicarboxylic acid?
(2S)-5,21-dioxo-azacyclohenicosane-2,4-dicarboxylic acid has a molecular weight of 411.54 g/mol, XLogP of 4.08, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,21-dioxo-azacyclohenicosane-2,4-dicarboxylic acid is sourced from PubChem (CID 67201600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).