(2S)-4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid

C24H28N2O5S — CID 70089603

IUPAC(2S)-4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid
SMILESCN1C(=O)N(CC[C@@H](CC(=O)c2ccc3c4c(sc3c2)CCCC4)C(=O)O)C(=O)C1(C)C
InChIInChI=1S/C24H28N2O5S/c1-24(2)22(30)26(23(31)25(24)3)11-10-15(21(28)29)12-18(27)14-8-9-17-16-6-4-5-7-19(16)32-20(17)13-14/h8-9,13,15H,4-7,10-12H2,1-3H3,(H,28,29)/t15-/m0/s1
InChIKeyGYKAHDMWHFUZSM-HNNXBMFYSA-N
MW456.56 g/mol
LogP4.12
Rot. Bonds7

About (2S)-4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid

(2S)-4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid (PubChem CID 70089603) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is (2S)-4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid.

Molecular Properties

Compound Name(2S)-4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid
PubChem CID70089603
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Name(2S)-4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid
SMILESCN1C(=O)N(CC[C@@H](CC(=O)c2ccc3c4c(sc3c2)CCCC4)C(=O)O)C(=O)C1(C)C
InChIInChI=1S/C24H28N2O5S/c1-24(2)22(30)26(23(31)25(24)3)11-10-15(21(28)29)12-18(27)14-8-9-17-16-6-4-5-7-19(16)32-20(17)13-14/h8-9,13,15H,4-7,10-12H2,1-3H3,(H,28,29)/t15-/m0/s1
InChIKeyGYKAHDMWHFUZSM-HNNXBMFYSA-N
XLogP4.12
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid?
The IUPAC name of (2S)-4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid (CID 70089603) is (2S)-4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid.
What is the SMILES notation for (2S)-4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid?
The canonical SMILES for (2S)-4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid is CN1C(=O)N(CC[C@@H](CC(=O)c2ccc3c4c(sc3c2)CCCC4)C(=O)O)C(=O)C1(C)C.
What is the InChIKey of (2S)-4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid?
The InChIKey is GYKAHDMWHFUZSM-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-24(2)22(30)26(23(31)25(24)3)11-10-15(21(28)29)12-18(27)14-8-9-17-16-6-4-5-7-19(16)32-20(17)13-14/h8-9,13,15H,4-7,10-12H2,1-3H3,(H,28,29)/t15-/m0/s1.
What are the key properties of (2S)-4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid?
(2S)-4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid has a molecular weight of 456.56 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid is sourced from PubChem (CID 70089603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).