(2S)-2-[[2-(propylsulfonylamino)benzoyl]amino]propanoic acid

C13H18N2O5S — CID 119943359

IUPAC(2S)-2-[[2-(propylsulfonylamino)benzoyl]amino]propanoic acid
SMILESCCCS(=O)(=O)Nc1ccccc1C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-3-8-21(19,20)15-11-7-5-4-6-10(11)12(16)14-9(2)13(17)18/h4-7,9,15H,3,8H2,1-2H3,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyDQENMGLREUUHJU-VIFPVBQESA-N
MW314.36 g/mol
LogP1.04
Rot. Bonds7

About (2S)-2-[[2-(propylsulfonylamino)benzoyl]amino]propanoic acid

(2S)-2-[[2-(propylsulfonylamino)benzoyl]amino]propanoic acid (PubChem CID 119943359) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is (2S)-2-[[2-(propylsulfonylamino)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(propylsulfonylamino)benzoyl]amino]propanoic acid
PubChem CID119943359
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name(2S)-2-[[2-(propylsulfonylamino)benzoyl]amino]propanoic acid
SMILESCCCS(=O)(=O)Nc1ccccc1C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-3-8-21(19,20)15-11-7-5-4-6-10(11)12(16)14-9(2)13(17)18/h4-7,9,15H,3,8H2,1-2H3,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyDQENMGLREUUHJU-VIFPVBQESA-N
XLogP1.04
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(ethylsulfonylamino)benzoyl]amino]propanoic acid
CID 119225575
2-[[2-(propylsulfonylamino)benzoyl]amino]butanoic acid
CID 120523197
N-(2-methylpropyl)-2-(propylsulfonylamino)benzamide
CID 47104367
(2R)-2-[(2-ethylsulfonylbenzoyl)amino]propanoic acid
CID 54991408
N-(2-phenylethyl)-2-(propylsulfonylamino)benzamide
CID 2448345
N-[(2R)-2-(ethylamino)propyl]-2-(propylsulfonylamino)benzamide;hydrochloride
CID 120650844
2-methyl-3-[methyl-[2-(propylsulfonylamino)benzoyl]amino]propanoic acid
CID 120524169
N-butan-2-yl-2-(3-chloropropylsulfonylamino)benzamide
CID 43653866
N-[(2S)-1-aminopropan-2-yl]-2-(ethylsulfonylamino)benzamide
CID 120505355
N-(2-amino-1-cyclohexylethyl)-2-(propylsulfonylamino)benzamide
CID 119589172
N-(2-amino-2-ethylbutyl)-2-(propylsulfonylamino)benzamide
CID 119639934
2-(ethylsulfonylamino)-N-(2-methylpropyl)benzamide
CID 47111066

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(propylsulfonylamino)benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(propylsulfonylamino)benzoyl]amino]propanoic acid (CID 119943359) is (2S)-2-[[2-(propylsulfonylamino)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(propylsulfonylamino)benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(propylsulfonylamino)benzoyl]amino]propanoic acid is CCCS(=O)(=O)Nc1ccccc1C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(propylsulfonylamino)benzoyl]amino]propanoic acid?
The InChIKey is DQENMGLREUUHJU-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-3-8-21(19,20)15-11-7-5-4-6-10(11)12(16)14-9(2)13(17)18/h4-7,9,15H,3,8H2,1-2H3,(H,14,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-(propylsulfonylamino)benzoyl]amino]propanoic acid?
(2S)-2-[[2-(propylsulfonylamino)benzoyl]amino]propanoic acid has a molecular weight of 314.36 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(propylsulfonylamino)benzoyl]amino]propanoic acid is sourced from PubChem (CID 119943359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).