2-[(3R,6S)-3,6-dibenzamidocyclohexen-1-yl]-2-methylpropanoic acid

C24H26N2O4 — CID 125462048

IUPAC2-[(3R,6S)-3,6-dibenzamidocyclohexen-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1=C[C@H](NC(=O)c2ccccc2)CC[C@@H]1NC(=O)c1ccccc1
InChIInChI=1S/C24H26N2O4/c1-24(2,23(29)30)19-15-18(25-21(27)16-9-5-3-6-10-16)13-14-20(19)26-22(28)17-11-7-4-8-12-17/h3-12,15,18,20H,13-14H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/t18-,20+/m1/s1
InChIKeyLZCKGCOPWLJXSO-QUCCMNQESA-N
MW406.48 g/mol
LogP3.41
Rot. Bonds6

About 2-[(3R,6S)-3,6-dibenzamidocyclohexen-1-yl]-2-methylpropanoic acid

2-[(3R,6S)-3,6-dibenzamidocyclohexen-1-yl]-2-methylpropanoic acid (PubChem CID 125462048) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[(3R,6S)-3,6-dibenzamidocyclohexen-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3R,6S)-3,6-dibenzamidocyclohexen-1-yl]-2-methylpropanoic acid
PubChem CID125462048
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name2-[(3R,6S)-3,6-dibenzamidocyclohexen-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1=C[C@H](NC(=O)c2ccccc2)CC[C@@H]1NC(=O)c1ccccc1
InChIInChI=1S/C24H26N2O4/c1-24(2,23(29)30)19-15-18(25-21(27)16-9-5-3-6-10-16)13-14-20(19)26-22(28)17-11-7-4-8-12-17/h3-12,15,18,20H,13-14H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/t18-,20+/m1/s1
InChIKeyLZCKGCOPWLJXSO-QUCCMNQESA-N
XLogP3.41
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S)-3,6-dibenzamidocyclohexen-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[(3R,6S)-3,6-dibenzamidocyclohexen-1-yl]-2-methylpropanoic acid (CID 125462048) is 2-[(3R,6S)-3,6-dibenzamidocyclohexen-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3R,6S)-3,6-dibenzamidocyclohexen-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3R,6S)-3,6-dibenzamidocyclohexen-1-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1=C[C@H](NC(=O)c2ccccc2)CC[C@@H]1NC(=O)c1ccccc1.
What is the InChIKey of 2-[(3R,6S)-3,6-dibenzamidocyclohexen-1-yl]-2-methylpropanoic acid?
The InChIKey is LZCKGCOPWLJXSO-QUCCMNQESA-N. The full InChI is InChI=1S/C24H26N2O4/c1-24(2,23(29)30)19-15-18(25-21(27)16-9-5-3-6-10-16)13-14-20(19)26-22(28)17-11-7-4-8-12-17/h3-12,15,18,20H,13-14H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/t18-,20+/m1/s1.
What are the key properties of 2-[(3R,6S)-3,6-dibenzamidocyclohexen-1-yl]-2-methylpropanoic acid?
2-[(3R,6S)-3,6-dibenzamidocyclohexen-1-yl]-2-methylpropanoic acid has a molecular weight of 406.48 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6S)-3,6-dibenzamidocyclohexen-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 125462048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).