(2S)-2-hydroxy-3-[2-(propylsulfonylamino)propanoylamino]propanoic acid

C9H18N2O6S — CID 107833554

IUPAC(2S)-2-hydroxy-3-[2-(propylsulfonylamino)propanoylamino]propanoic acid
SMILESCCCS(=O)(=O)NC(C)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C9H18N2O6S/c1-3-4-18(16,17)11-6(2)8(13)10-5-7(12)9(14)15/h6-7,11-12H,3-5H2,1-2H3,(H,10,13)(H,14,15)/t6?,7-/m0/s1
InChIKeyKHMKWDIXFYFVCJ-MLWJPKLSSA-N
MW282.32 g/mol
LogP-1.73
Rot. Bonds8

About (2S)-2-hydroxy-3-[2-(propylsulfonylamino)propanoylamino]propanoic acid

(2S)-2-hydroxy-3-[2-(propylsulfonylamino)propanoylamino]propanoic acid (PubChem CID 107833554) has the molecular formula C9H18N2O6S and a molecular weight of 282.32 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[2-(propylsulfonylamino)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[2-(propylsulfonylamino)propanoylamino]propanoic acid
PubChem CID107833554
Molecular FormulaC9H18N2O6S
Molecular Weight282.32 g/mol
Exact Mass282.09
IUPAC Name(2S)-2-hydroxy-3-[2-(propylsulfonylamino)propanoylamino]propanoic acid
SMILESCCCS(=O)(=O)NC(C)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C9H18N2O6S/c1-3-4-18(16,17)11-6(2)8(13)10-5-7(12)9(14)15/h6-7,11-12H,3-5H2,1-2H3,(H,10,13)(H,14,15)/t6?,7-/m0/s1
InChIKeyKHMKWDIXFYFVCJ-MLWJPKLSSA-N
XLogP-1.73
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-hydroxypropyl]-2-(propylsulfonylamino)propanamide
CID 83032343
(2S)-2-(propylsulfonylamino)propanoic acid
CID 7130952
N-(2-hydroxyethyl)-2-(propylsulfonylamino)propanamide
CID 43416219
2-[[2-[2-(propylsulfonylamino)propanoylamino]acetyl]amino]acetic acid
CID 43465477
3-methyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid
CID 43354101
2-hydroxy-3-(2-methylbutanoylamino)propanoic acid
CID 66167020
N-(3-hydroxy-4-methoxybutyl)-2-(propylsulfonylamino)propanamide
CID 103877484
2-(2-chloroethylsulfonylamino)-N-propylpropanamide
CID 107651325
2-cyclopropyl-2-[2-(propylsulfonylamino)propanoylamino]acetic acid
CID 62697454
(2S)-2-[2-(propylsulfonylamino)propanoylamino]pentanedioic acid
CID 61153628
N-(2-methoxyethoxy)-2-(propylsulfonylamino)propanamide
CID 79675663
2-(4-aminobutylsulfonylamino)-N-(2-methylpropyl)propanamide
CID 113406861

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[2-(propylsulfonylamino)propanoylamino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[2-(propylsulfonylamino)propanoylamino]propanoic acid (CID 107833554) is (2S)-2-hydroxy-3-[2-(propylsulfonylamino)propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[2-(propylsulfonylamino)propanoylamino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[2-(propylsulfonylamino)propanoylamino]propanoic acid is CCCS(=O)(=O)NC(C)C(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-3-[2-(propylsulfonylamino)propanoylamino]propanoic acid?
The InChIKey is KHMKWDIXFYFVCJ-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H18N2O6S/c1-3-4-18(16,17)11-6(2)8(13)10-5-7(12)9(14)15/h6-7,11-12H,3-5H2,1-2H3,(H,10,13)(H,14,15)/t6?,7-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[2-(propylsulfonylamino)propanoylamino]propanoic acid?
(2S)-2-hydroxy-3-[2-(propylsulfonylamino)propanoylamino]propanoic acid has a molecular weight of 282.32 g/mol, XLogP of -1.73, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[2-(propylsulfonylamino)propanoylamino]propanoic acid is sourced from PubChem (CID 107833554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).