(2S)-3-methyl-2-[[4-[4-(thiadiazole-4-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid

C20H20N4O5S2 — CID 11374591

IUPAC(2S)-3-methyl-2-[[4-[4-(thiadiazole-4-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3csnn3)cc2)cc1)C(=O)O
InChIInChI=1S/C20H20N4O5S2/c1-12(2)18(20(26)27)23-31(28,29)16-9-5-14(6-10-16)13-3-7-15(8-4-13)21-19(25)17-11-30-24-22-17/h3-12,18,23H,1-2H3,(H,21,25)(H,26,27)/t18-/m0/s1
InChIKeyWOYRNWQVZJJWTK-SFHVURJKSA-N
MW460.54 g/mol
LogP2.84
Rot. Bonds8

About (2S)-3-methyl-2-[[4-[4-(thiadiazole-4-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid

(2S)-3-methyl-2-[[4-[4-(thiadiazole-4-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 11374591) has the molecular formula C20H20N4O5S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[4-[4-(thiadiazole-4-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[4-[4-(thiadiazole-4-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID11374591
Molecular FormulaC20H20N4O5S2
Molecular Weight460.54 g/mol
Exact Mass460.09
IUPAC Name(2S)-3-methyl-2-[[4-[4-(thiadiazole-4-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3csnn3)cc2)cc1)C(=O)O
InChIInChI=1S/C20H20N4O5S2/c1-12(2)18(20(26)27)23-31(28,29)16-9-5-14(6-10-16)13-3-7-15(8-4-13)21-19(25)17-11-30-24-22-17/h3-12,18,23H,1-2H3,(H,21,25)(H,26,27)/t18-/m0/s1
InChIKeyWOYRNWQVZJJWTK-SFHVURJKSA-N
XLogP2.84
TPSA138.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[4-[4-(thiadiazole-4-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[4-[4-(thiadiazole-4-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid (CID 11374591) is (2S)-3-methyl-2-[[4-[4-(thiadiazole-4-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[4-[4-(thiadiazole-4-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[4-[4-(thiadiazole-4-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3csnn3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[4-[4-(thiadiazole-4-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is WOYRNWQVZJJWTK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20N4O5S2/c1-12(2)18(20(26)27)23-31(28,29)16-9-5-14(6-10-16)13-3-7-15(8-4-13)21-19(25)17-11-30-24-22-17/h3-12,18,23H,1-2H3,(H,21,25)(H,26,27)/t18-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[4-[4-(thiadiazole-4-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[4-[4-(thiadiazole-4-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 460.54 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[4-[4-(thiadiazole-4-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 11374591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).