(2S)-2-amino-3-methylbutanoic acid;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

C15H27N3O6S3 — CID 67624106

IUPAC(2S)-2-amino-3-methylbutanoic acid;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCC(C)[C@H](N)C(=O)O.CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C10H16N2O4S3.C5H11NO2/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16;1-3(2)4(6)5(7)8/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16);3-4H,6H2,1-2H3,(H,7,8)/t6-,8-;4-/m00/s1
InChIKeyREKUIGUTXUUTMS-FEUKAUSPSA-N
MW441.60 g/mol
LogP0.67
Rot. Bonds5

About (2S)-2-amino-3-methylbutanoic acid;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

(2S)-2-amino-3-methylbutanoic acid;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 67624106) has the molecular formula C15H27N3O6S3 and a molecular weight of 441.60 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID67624106
Molecular FormulaC15H27N3O6S3
Molecular Weight441.60 g/mol
Exact Mass441.11
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCC(C)[C@H](N)C(=O)O.CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C10H16N2O4S3.C5H11NO2/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16;1-3(2)4(6)5(7)8/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16);3-4H,6H2,1-2H3,(H,7,8)/t6-,8-;4-/m00/s1
InChIKeyREKUIGUTXUUTMS-FEUKAUSPSA-N
XLogP0.67
TPSA169.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-3-methylbutanoic acid;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 67624106) is (2S)-2-amino-3-methylbutanoic acid;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is CC(C)[C@H](N)C(=O)O.CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is REKUIGUTXUUTMS-FEUKAUSPSA-N. The full InChI is InChI=1S/C10H16N2O4S3.C5H11NO2/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16;1-3(2)4(6)5(7)8/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16);3-4H,6H2,1-2H3,(H,7,8)/t6-,8-;4-/m00/s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
(2S)-2-amino-3-methylbutanoic acid;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 441.60 g/mol, XLogP of 0.67, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoic acid;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 67624106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).