(2S)-3-(3,6-ditert-butylcarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid

C31H32N2O4 — CID 177377861

IUPAC(2S)-3-(3,6-ditert-butylcarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2C[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C31H32N2O4/c1-30(2,3)18-11-13-24-22(15-18)23-16-19(31(4,5)6)12-14-25(23)32(24)17-26(29(36)37)33-27(34)20-9-7-8-10-21(20)28(33)35/h7-16,26H,17H2,1-6H3,(H,36,37)/t26-/m0/s1
InChIKeyGHGYXSITKLEDOE-SANMLTNESA-N
MW496.61 g/mol
LogP6.14
Rot. Bonds4

About (2S)-3-(3,6-ditert-butylcarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid

(2S)-3-(3,6-ditert-butylcarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid (PubChem CID 177377861) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is (2S)-3-(3,6-ditert-butylcarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3,6-ditert-butylcarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid
PubChem CID177377861
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Name(2S)-3-(3,6-ditert-butylcarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2C[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C31H32N2O4/c1-30(2,3)18-11-13-24-22(15-18)23-16-19(31(4,5)6)12-14-25(23)32(24)17-26(29(36)37)33-27(34)20-9-7-8-10-21(20)28(33)35/h7-16,26H,17H2,1-6H3,(H,36,37)/t26-/m0/s1
InChIKeyGHGYXSITKLEDOE-SANMLTNESA-N
XLogP6.14
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,6-ditert-butylcarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid?
The IUPAC name of (2S)-3-(3,6-ditert-butylcarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid (CID 177377861) is (2S)-3-(3,6-ditert-butylcarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid.
What is the SMILES notation for (2S)-3-(3,6-ditert-butylcarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid?
The canonical SMILES for (2S)-3-(3,6-ditert-butylcarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2C[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-3-(3,6-ditert-butylcarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid?
The InChIKey is GHGYXSITKLEDOE-SANMLTNESA-N. The full InChI is InChI=1S/C31H32N2O4/c1-30(2,3)18-11-13-24-22(15-18)23-16-19(31(4,5)6)12-14-25(23)32(24)17-26(29(36)37)33-27(34)20-9-7-8-10-21(20)28(33)35/h7-16,26H,17H2,1-6H3,(H,36,37)/t26-/m0/s1.
What are the key properties of (2S)-3-(3,6-ditert-butylcarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid?
(2S)-3-(3,6-ditert-butylcarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid has a molecular weight of 496.61 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,6-ditert-butylcarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid is sourced from PubChem (CID 177377861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).