3-[(4aR,7aS)-6,6-dioxo-4-[(4-propan-2-ylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid

C19H28N2O4S — CID 72898799

IUPAC3-[(4aR,7aS)-6,6-dioxo-4-[(4-propan-2-ylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid
SMILESCC(C)c1ccc(CN2CCN(CCC(=O)O)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIInChI=1S/C19H28N2O4S/c1-14(2)16-5-3-15(4-6-16)11-21-10-9-20(8-7-19(22)23)17-12-26(24,25)13-18(17)21/h3-6,14,17-18H,7-13H2,1-2H3,(H,22,23)/t17-,18+/m1/s1
InChIKeyZJNHXWXQUOKCAQ-MSOLQXFVSA-N
MW380.51 g/mol
LogP1.57
Rot. Bonds6

About 3-[(4aR,7aS)-6,6-dioxo-4-[(4-propan-2-ylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid

3-[(4aR,7aS)-6,6-dioxo-4-[(4-propan-2-ylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid (PubChem CID 72898799) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is 3-[(4aR,7aS)-6,6-dioxo-4-[(4-propan-2-ylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4aR,7aS)-6,6-dioxo-4-[(4-propan-2-ylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid
PubChem CID72898799
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name3-[(4aR,7aS)-6,6-dioxo-4-[(4-propan-2-ylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid
SMILESCC(C)c1ccc(CN2CCN(CCC(=O)O)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIInChI=1S/C19H28N2O4S/c1-14(2)16-5-3-15(4-6-16)11-21-10-9-20(8-7-19(22)23)17-12-26(24,25)13-18(17)21/h3-6,14,17-18H,7-13H2,1-2H3,(H,22,23)/t17-,18+/m1/s1
InChIKeyZJNHXWXQUOKCAQ-MSOLQXFVSA-N
XLogP1.57
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4aR,7aS)-6,6-dioxo-4-[(4-propan-2-ylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,7aS)-6,6-dioxo-4-[(4-propan-2-ylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid?
The IUPAC name of 3-[(4aR,7aS)-6,6-dioxo-4-[(4-propan-2-ylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid (CID 72898799) is 3-[(4aR,7aS)-6,6-dioxo-4-[(4-propan-2-ylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(4aR,7aS)-6,6-dioxo-4-[(4-propan-2-ylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid?
The canonical SMILES for 3-[(4aR,7aS)-6,6-dioxo-4-[(4-propan-2-ylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid is CC(C)c1ccc(CN2CCN(CCC(=O)O)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1.
What is the InChIKey of 3-[(4aR,7aS)-6,6-dioxo-4-[(4-propan-2-ylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid?
The InChIKey is ZJNHXWXQUOKCAQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-14(2)16-5-3-15(4-6-16)11-21-10-9-20(8-7-19(22)23)17-12-26(24,25)13-18(17)21/h3-6,14,17-18H,7-13H2,1-2H3,(H,22,23)/t17-,18+/m1/s1.
What are the key properties of 3-[(4aR,7aS)-6,6-dioxo-4-[(4-propan-2-ylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid?
3-[(4aR,7aS)-6,6-dioxo-4-[(4-propan-2-ylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid has a molecular weight of 380.51 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,7aS)-6,6-dioxo-4-[(4-propan-2-ylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid is sourced from PubChem (CID 72898799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).