(2S)-2-[2-(propylsulfonylamino)propanoylamino]pentanedioic acid

C11H20N2O7S — CID 61153628

IUPAC(2S)-2-[2-(propylsulfonylamino)propanoylamino]pentanedioic acid
SMILESCCCS(=O)(=O)NC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C11H20N2O7S/c1-3-6-21(19,20)13-7(2)10(16)12-8(11(17)18)4-5-9(14)15/h7-8,13H,3-6H2,1-2H3,(H,12,16)(H,14,15)(H,17,18)/t7?,8-/m0/s1
InChIKeyJLTBERFCZKOSJG-MQWKRIRWSA-N
MW324.36 g/mol
LogP-0.86
Rot. Bonds10

About (2S)-2-[2-(propylsulfonylamino)propanoylamino]pentanedioic acid

(2S)-2-[2-(propylsulfonylamino)propanoylamino]pentanedioic acid (PubChem CID 61153628) has the molecular formula C11H20N2O7S and a molecular weight of 324.36 g/mol. Its IUPAC name is (2S)-2-[2-(propylsulfonylamino)propanoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[2-(propylsulfonylamino)propanoylamino]pentanedioic acid
PubChem CID61153628
Molecular FormulaC11H20N2O7S
Molecular Weight324.36 g/mol
Exact Mass324.10
IUPAC Name(2S)-2-[2-(propylsulfonylamino)propanoylamino]pentanedioic acid
SMILESCCCS(=O)(=O)NC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C11H20N2O7S/c1-3-6-21(19,20)13-7(2)10(16)12-8(11(17)18)4-5-9(14)15/h7-8,13H,3-6H2,1-2H3,(H,12,16)(H,14,15)(H,17,18)/t7?,8-/m0/s1
InChIKeyJLTBERFCZKOSJG-MQWKRIRWSA-N
XLogP-0.86
TPSA149.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-methylsulfanyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid
CID 43170236
3-methyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid
CID 43354101
(2S)-2-(propylsulfonylamino)propanoic acid
CID 7130952
(2S)-2-[[(2R)-2-hydroxypropanoyl]amino]pentanedioic acid
CID 170835683
(2S)-2-(2-methylheptanoylamino)pentanedioic acid
CID 90258188
2-[[4-carboxy-2-(2-methylpropanoylamino)butanoyl]amino]pentanedioic acid
CID 140657577
(2S)-2-[[(2R)-2,3-dimethylbutanoyl]amino]pentanedioic acid
CID 176727519
2-cyclopropyl-2-[2-(propylsulfonylamino)propanoylamino]acetic acid
CID 62697454
2-[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]propanoylamino]pentanedioic acid
CID 18745102
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]pentanedioic acid
CID 61499191
(2R)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioic acid;hydrochloride
CID 88754532
2-(propanoylamino)pentanedioic acid
CID 10436353

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(propylsulfonylamino)propanoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[2-(propylsulfonylamino)propanoylamino]pentanedioic acid (CID 61153628) is (2S)-2-[2-(propylsulfonylamino)propanoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[2-(propylsulfonylamino)propanoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[2-(propylsulfonylamino)propanoylamino]pentanedioic acid is CCCS(=O)(=O)NC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[2-(propylsulfonylamino)propanoylamino]pentanedioic acid?
The InChIKey is JLTBERFCZKOSJG-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H20N2O7S/c1-3-6-21(19,20)13-7(2)10(16)12-8(11(17)18)4-5-9(14)15/h7-8,13H,3-6H2,1-2H3,(H,12,16)(H,14,15)(H,17,18)/t7?,8-/m0/s1.
What are the key properties of (2S)-2-[2-(propylsulfonylamino)propanoylamino]pentanedioic acid?
(2S)-2-[2-(propylsulfonylamino)propanoylamino]pentanedioic acid has a molecular weight of 324.36 g/mol, XLogP of -0.86, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(propylsulfonylamino)propanoylamino]pentanedioic acid is sourced from PubChem (CID 61153628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).