(2S)-2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-3-methylbutanoic acid

C11H15ClN2O5S2 — CID 119359903

IUPAC(2S)-2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CNS(=O)(=O)c1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C11H15ClN2O5S2/c1-6(2)10(11(16)17)14-8(15)5-13-21(18,19)9-4-3-7(12)20-9/h3-4,6,10,13H,5H2,1-2H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyDGWSHSVFILLWGZ-JTQLQIEISA-N
MW354.84 g/mol
LogP0.91
Rot. Bonds7

About (2S)-2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-3-methylbutanoic acid (PubChem CID 119359903) has the molecular formula C11H15ClN2O5S2 and a molecular weight of 354.84 g/mol. Its IUPAC name is (2S)-2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-3-methylbutanoic acid
PubChem CID119359903
Molecular FormulaC11H15ClN2O5S2
Molecular Weight354.84 g/mol
Exact Mass354.01
IUPAC Name(2S)-2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CNS(=O)(=O)c1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C11H15ClN2O5S2/c1-6(2)10(11(16)17)14-8(15)5-13-21(18,19)9-4-3-7(12)20-9/h3-4,6,10,13H,5H2,1-2H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyDGWSHSVFILLWGZ-JTQLQIEISA-N
XLogP0.91
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

methyl 2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate
CID 3513146
N-(3-aminobutyl)-2-[(5-chlorothiophen-2-yl)sulfonylamino]acetamide
CID 119498376
2-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(4-methoxyphenyl)acetamide
CID 112998754
(2S)-2-[[2-(chloroamino)acetyl]amino]-3-methylbutanoic acid
CID 102019018
2-[(5-bromothiophen-2-yl)sulfonylamino]-N-propan-2-ylacetamide
CID 9189604
N-(5-chlorothiophen-2-yl)sulfonyl-2-methylpropanamide
CID 47108883
(2R)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 80751001
3-[(5-chlorothiophen-2-yl)sulfonylamino]-2-hydroxypropanamide
CID 107258327
2-[(5-chlorothiophen-2-yl)sulfonylamino]-N'-hydroxy-3-methylbutanimidamide
CID 77038493
2-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(3-fluorophenyl)acetamide
CID 113000478
3-methyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid
CID 119169773
2-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(2,4-difluorophenyl)acetamide
CID 113000885

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-3-methylbutanoic acid (CID 119359903) is (2S)-2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CNS(=O)(=O)c1ccc(Cl)s1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is DGWSHSVFILLWGZ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15ClN2O5S2/c1-6(2)10(11(16)17)14-8(15)5-13-21(18,19)9-4-3-7(12)20-9/h3-4,6,10,13H,5H2,1-2H3,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 354.84 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119359903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).