(2R)-2-(3-cyclopentylsulfonylpropanoylamino)-3-methylbutanoic acid

C13H23NO5S — CID 119368827

IUPAC(2R)-2-(3-cyclopentylsulfonylpropanoylamino)-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CCS(=O)(=O)C1CCCC1)C(=O)O
InChIInChI=1S/C13H23NO5S/c1-9(2)12(13(16)17)14-11(15)7-8-20(18,19)10-5-3-4-6-10/h9-10,12H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t12-/m1/s1
InChIKeyAUYKIFSZKOEVDT-GFCCVEGCSA-N
MW305.40 g/mol
LogP0.96
Rot. Bonds7

About (2R)-2-(3-cyclopentylsulfonylpropanoylamino)-3-methylbutanoic acid

(2R)-2-(3-cyclopentylsulfonylpropanoylamino)-3-methylbutanoic acid (PubChem CID 119368827) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is (2R)-2-(3-cyclopentylsulfonylpropanoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-cyclopentylsulfonylpropanoylamino)-3-methylbutanoic acid
PubChem CID119368827
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Name(2R)-2-(3-cyclopentylsulfonylpropanoylamino)-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CCS(=O)(=O)C1CCCC1)C(=O)O
InChIInChI=1S/C13H23NO5S/c1-9(2)12(13(16)17)14-11(15)7-8-20(18,19)10-5-3-4-6-10/h9-10,12H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t12-/m1/s1
InChIKeyAUYKIFSZKOEVDT-GFCCVEGCSA-N
XLogP0.96
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-cyclopentylsulfonylacetyl)amino]-3-methylbutanoic acid
CID 119369506
(2S)-2-(3-cyclobutylpropanoylamino)-3-methylbutanoic acid
CID 119360684
2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid
CID 115729568
(2S)-2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid
CID 119360526
2-[3-(cyclopentanecarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 43354069
2-[[4-(cyclopropylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 82042242
(2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-methylbutanoic acid
CID 79009473
(2R)-3-methyl-2-[3-(oxan-2-yl)propanoylamino]butanoic acid
CID 79010668
(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid
CID 87567267
3-[(2-cyclopentylsulfonylacetyl)amino]-2-methylpropanoic acid
CID 119237505
3-cyclopentylsulfonyl-N-prop-2-ynylpropanamide
CID 47039019
3-cyclopentylsulfonyl-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)propanamide
CID 55778009

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-cyclopentylsulfonylpropanoylamino)-3-methylbutanoic acid?
The IUPAC name of (2R)-2-(3-cyclopentylsulfonylpropanoylamino)-3-methylbutanoic acid (CID 119368827) is (2R)-2-(3-cyclopentylsulfonylpropanoylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-(3-cyclopentylsulfonylpropanoylamino)-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-(3-cyclopentylsulfonylpropanoylamino)-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)CCS(=O)(=O)C1CCCC1)C(=O)O.
What is the InChIKey of (2R)-2-(3-cyclopentylsulfonylpropanoylamino)-3-methylbutanoic acid?
The InChIKey is AUYKIFSZKOEVDT-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-9(2)12(13(16)17)14-11(15)7-8-20(18,19)10-5-3-4-6-10/h9-10,12H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t12-/m1/s1.
What are the key properties of (2R)-2-(3-cyclopentylsulfonylpropanoylamino)-3-methylbutanoic acid?
(2R)-2-(3-cyclopentylsulfonylpropanoylamino)-3-methylbutanoic acid has a molecular weight of 305.40 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-cyclopentylsulfonylpropanoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 119368827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).