(2R)-2-[(2-cyclopentylsulfonylacetyl)amino]-3-methylbutanoic acid

C12H21NO5S — CID 119369506

IUPAC(2R)-2-[(2-cyclopentylsulfonylacetyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CS(=O)(=O)C1CCCC1)C(=O)O
InChIInChI=1S/C12H21NO5S/c1-8(2)11(12(15)16)13-10(14)7-19(17,18)9-5-3-4-6-9/h8-9,11H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t11-/m1/s1
InChIKeyLWWACWVVUYEHJA-LLVKDONJSA-N
MW291.37 g/mol
LogP0.57
Rot. Bonds6

About (2R)-2-[(2-cyclopentylsulfonylacetyl)amino]-3-methylbutanoic acid

(2R)-2-[(2-cyclopentylsulfonylacetyl)amino]-3-methylbutanoic acid (PubChem CID 119369506) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is (2R)-2-[(2-cyclopentylsulfonylacetyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-cyclopentylsulfonylacetyl)amino]-3-methylbutanoic acid
PubChem CID119369506
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name(2R)-2-[(2-cyclopentylsulfonylacetyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CS(=O)(=O)C1CCCC1)C(=O)O
InChIInChI=1S/C12H21NO5S/c1-8(2)11(12(15)16)13-10(14)7-19(17,18)9-5-3-4-6-9/h8-9,11H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t11-/m1/s1
InChIKeyLWWACWVVUYEHJA-LLVKDONJSA-N
XLogP0.57
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3-cyclopentylsulfonylpropanoylamino)-3-methylbutanoic acid
CID 119368827
2-[(2-cyclopentylsulfonylacetyl)amino]butanoic acid
CID 119224037
3-[(2-cyclopentylsulfonylacetyl)amino]-2-methylpropanoic acid
CID 119237505
2-[(2-cyclopentylsulfonylacetyl)amino]-2-cyclopropylacetic acid
CID 119213913
(2R)-2-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 119369009
2-cyclopentylsulfonyl-N-[(1R)-1-(3,5-dimethylphenyl)ethyl]acetamide
CID 95338225
(2S)-2-(3-cyclobutylpropanoylamino)-3-methylbutanoic acid
CID 119360684
(2R)-3-methyl-2-[3-(oxan-2-yl)propanoylamino]butanoic acid
CID 79010668
2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid
CID 115729568
(2S)-2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid
CID 119360526
3-methyl-2-[[2-[(2S)-1-sulfanylpyrrolidin-2-yl]acetyl]amino]butanoic acid
CID 174164461
2-[3-(cyclopentanecarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 43354069

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-cyclopentylsulfonylacetyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(2-cyclopentylsulfonylacetyl)amino]-3-methylbutanoic acid (CID 119369506) is (2R)-2-[(2-cyclopentylsulfonylacetyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2-cyclopentylsulfonylacetyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(2-cyclopentylsulfonylacetyl)amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)CS(=O)(=O)C1CCCC1)C(=O)O.
What is the InChIKey of (2R)-2-[(2-cyclopentylsulfonylacetyl)amino]-3-methylbutanoic acid?
The InChIKey is LWWACWVVUYEHJA-LLVKDONJSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-8(2)11(12(15)16)13-10(14)7-19(17,18)9-5-3-4-6-9/h8-9,11H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t11-/m1/s1.
What are the key properties of (2R)-2-[(2-cyclopentylsulfonylacetyl)amino]-3-methylbutanoic acid?
(2R)-2-[(2-cyclopentylsulfonylacetyl)amino]-3-methylbutanoic acid has a molecular weight of 291.37 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-cyclopentylsulfonylacetyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 119369506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).