(2R)-2-(1-benzothiophen-3-ylsulfonylamino)-4-methylpentanoic acid

C14H17NO4S2 — CID 120968771

IUPAC(2R)-2-(1-benzothiophen-3-ylsulfonylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NS(=O)(=O)c1csc2ccccc12)C(=O)O
InChIInChI=1S/C14H17NO4S2/c1-9(2)7-11(14(16)17)15-21(18,19)13-8-20-12-6-4-3-5-10(12)13/h3-6,8-9,11,15H,7H2,1-2H3,(H,16,17)/t11-/m1/s1
InChIKeyCHPQESUDYMNFHI-LLVKDONJSA-N
MW327.43 g/mol
LogP2.68
Rot. Bonds6

About (2R)-2-(1-benzothiophen-3-ylsulfonylamino)-4-methylpentanoic acid

(2R)-2-(1-benzothiophen-3-ylsulfonylamino)-4-methylpentanoic acid (PubChem CID 120968771) has the molecular formula C14H17NO4S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (2R)-2-(1-benzothiophen-3-ylsulfonylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-(1-benzothiophen-3-ylsulfonylamino)-4-methylpentanoic acid
PubChem CID120968771
Molecular FormulaC14H17NO4S2
Molecular Weight327.43 g/mol
Exact Mass327.06
IUPAC Name(2R)-2-(1-benzothiophen-3-ylsulfonylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NS(=O)(=O)c1csc2ccccc12)C(=O)O
InChIInChI=1S/C14H17NO4S2/c1-9(2)7-11(14(16)17)15-21(18,19)13-8-20-12-6-4-3-5-10(12)13/h3-6,8-9,11,15H,7H2,1-2H3,(H,16,17)/t11-/m1/s1
InChIKeyCHPQESUDYMNFHI-LLVKDONJSA-N
XLogP2.68
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid
CID 24761708
2-[(4-aminonaphthalen-1-yl)sulfonylamino]-4-methylpentanoic acid
CID 68798786
(2S)-2-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 40608062
(2R)-2-(1-benzothiophen-3-ylmethylamino)-4-methylpentanoic acid
CID 94550244
(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid
CID 702569
4-(1-benzothiophen-3-ylsulfonylamino)-2-ethylbutanoic acid
CID 166236422
2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 43361242
(2R)-2-[(1,2-dimethylindol-3-yl)sulfonylamino]-4-methylpentanoic acid
CID 122069299
(2R)-2-[(2,6-difluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 78975684
(2R)-2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoic acid
CID 28828956
(2S)-4-methyl-2-[(4-propan-2-ylphenyl)sulfonylamino]pentanoic acid
CID 61155878
N-prop-2-ynyl-1-benzothiophene-3-sulfonamide
CID 134943057

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-benzothiophen-3-ylsulfonylamino)-4-methylpentanoic acid?
The IUPAC name of (2R)-2-(1-benzothiophen-3-ylsulfonylamino)-4-methylpentanoic acid (CID 120968771) is (2R)-2-(1-benzothiophen-3-ylsulfonylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-(1-benzothiophen-3-ylsulfonylamino)-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-(1-benzothiophen-3-ylsulfonylamino)-4-methylpentanoic acid is CC(C)C[C@@H](NS(=O)(=O)c1csc2ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-(1-benzothiophen-3-ylsulfonylamino)-4-methylpentanoic acid?
The InChIKey is CHPQESUDYMNFHI-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17NO4S2/c1-9(2)7-11(14(16)17)15-21(18,19)13-8-20-12-6-4-3-5-10(12)13/h3-6,8-9,11,15H,7H2,1-2H3,(H,16,17)/t11-/m1/s1.
What are the key properties of (2R)-2-(1-benzothiophen-3-ylsulfonylamino)-4-methylpentanoic acid?
(2R)-2-(1-benzothiophen-3-ylsulfonylamino)-4-methylpentanoic acid has a molecular weight of 327.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-benzothiophen-3-ylsulfonylamino)-4-methylpentanoic acid is sourced from PubChem (CID 120968771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).