3-[2-(3-methylbutyl)-5-(oxan-4-ylsulfonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid

C19H34N2O5S — CID 138384280

IUPAC3-[2-(3-methylbutyl)-5-(oxan-4-ylsulfonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
SMILESCC(C)CCN1CC2CN(S(=O)(=O)C3CCOCC3)CC2(CCC(=O)O)C1
InChIInChI=1S/C19H34N2O5S/c1-15(2)4-8-20-11-16-12-21(14-19(16,13-20)7-3-18(22)23)27(24,25)17-5-9-26-10-6-17/h15-17H,3-14H2,1-2H3,(H,22,23)
InChIKeyMHVBKQXFBCVFAP-UHFFFAOYSA-N
MW402.56 g/mol
LogP1.64
Rot. Bonds8

About 3-[2-(3-methylbutyl)-5-(oxan-4-ylsulfonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid

3-[2-(3-methylbutyl)-5-(oxan-4-ylsulfonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid (PubChem CID 138384280) has the molecular formula C19H34N2O5S and a molecular weight of 402.56 g/mol. Its IUPAC name is 3-[2-(3-methylbutyl)-5-(oxan-4-ylsulfonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-methylbutyl)-5-(oxan-4-ylsulfonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
PubChem CID138384280
Molecular FormulaC19H34N2O5S
Molecular Weight402.56 g/mol
Exact Mass402.22
IUPAC Name3-[2-(3-methylbutyl)-5-(oxan-4-ylsulfonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
SMILESCC(C)CCN1CC2CN(S(=O)(=O)C3CCOCC3)CC2(CCC(=O)O)C1
InChIInChI=1S/C19H34N2O5S/c1-15(2)4-8-20-11-16-12-21(14-19(16,13-20)7-3-18(22)23)27(24,25)17-5-9-26-10-6-17/h15-17H,3-14H2,1-2H3,(H,22,23)
InChIKeyMHVBKQXFBCVFAP-UHFFFAOYSA-N
XLogP1.64
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylbutyl)-5-(oxan-4-ylsulfonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?
The IUPAC name of 3-[2-(3-methylbutyl)-5-(oxan-4-ylsulfonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid (CID 138384280) is 3-[2-(3-methylbutyl)-5-(oxan-4-ylsulfonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid.
What is the SMILES notation for 3-[2-(3-methylbutyl)-5-(oxan-4-ylsulfonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?
The canonical SMILES for 3-[2-(3-methylbutyl)-5-(oxan-4-ylsulfonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid is CC(C)CCN1CC2CN(S(=O)(=O)C3CCOCC3)CC2(CCC(=O)O)C1.
What is the InChIKey of 3-[2-(3-methylbutyl)-5-(oxan-4-ylsulfonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?
The InChIKey is MHVBKQXFBCVFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O5S/c1-15(2)4-8-20-11-16-12-21(14-19(16,13-20)7-3-18(22)23)27(24,25)17-5-9-26-10-6-17/h15-17H,3-14H2,1-2H3,(H,22,23).
What are the key properties of 3-[2-(3-methylbutyl)-5-(oxan-4-ylsulfonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?
3-[2-(3-methylbutyl)-5-(oxan-4-ylsulfonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid has a molecular weight of 402.56 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylbutyl)-5-(oxan-4-ylsulfonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid is sourced from PubChem (CID 138384280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).