3-[cyclopropyl-[2-(propylsulfonylamino)propanoyl]amino]propanoic acid

C12H22N2O5S — CID 60844190

IUPAC3-[cyclopropyl-[2-(propylsulfonylamino)propanoyl]amino]propanoic acid
SMILESCCCS(=O)(=O)NC(C)C(=O)N(CCC(=O)O)C1CC1
InChIInChI=1S/C12H22N2O5S/c1-3-8-20(18,19)13-9(2)12(17)14(10-4-5-10)7-6-11(15)16/h9-10,13H,3-8H2,1-2H3,(H,15,16)
InChIKeyIHNRPXAALUPQSE-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.17
Rot. Bonds9

About 3-[cyclopropyl-[2-(propylsulfonylamino)propanoyl]amino]propanoic acid

3-[cyclopropyl-[2-(propylsulfonylamino)propanoyl]amino]propanoic acid (PubChem CID 60844190) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 3-[cyclopropyl-[2-(propylsulfonylamino)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[2-(propylsulfonylamino)propanoyl]amino]propanoic acid
PubChem CID60844190
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name3-[cyclopropyl-[2-(propylsulfonylamino)propanoyl]amino]propanoic acid
SMILESCCCS(=O)(=O)NC(C)C(=O)N(CCC(=O)O)C1CC1
InChIInChI=1S/C12H22N2O5S/c1-3-8-20(18,19)13-9(2)12(17)14(10-4-5-10)7-6-11(15)16/h9-10,13H,3-8H2,1-2H3,(H,15,16)
InChIKeyIHNRPXAALUPQSE-UHFFFAOYSA-N
XLogP0.17
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[propan-2-yl-[2-(propylsulfonylamino)propanoyl]amino]butanoic acid
CID 60825554
2-[carboxymethyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid
CID 63650978
3-[[(2S,3S)-2-amino-3-methylpentanoyl]-cyclopropylamino]propanoic acid
CID 61161442
(2S)-2-(propylsulfonylamino)propanoic acid
CID 7130952
N-(2-hydroxyethyl)-N-propan-2-yl-2-(propylsulfonylamino)propanamide
CID 43573547
3-[cyclooctyl(2-methylpropanoyl)amino]propanoic acid
CID 82323613
3-[[cyclopropyl(2-methoxyethyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 61452623
3-[acetyl(cyclopropyl)amino]propanoic acid
CID 60843836
3-[cyclopropyl(diethylcarbamoyl)amino]propanoic acid
CID 61186595
methyl 4-[methyl-[2-(propylsulfonylamino)propanoyl]amino]butanoate
CID 60714617
3-[cyclopropyl(dimethylcarbamoyl)amino]propanoic acid
CID 61196461
3-[cyclopropyl(methoxycarbonyl)amino]propanoic acid
CID 60828272

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[2-(propylsulfonylamino)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-[2-(propylsulfonylamino)propanoyl]amino]propanoic acid (CID 60844190) is 3-[cyclopropyl-[2-(propylsulfonylamino)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[2-(propylsulfonylamino)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-[2-(propylsulfonylamino)propanoyl]amino]propanoic acid is CCCS(=O)(=O)NC(C)C(=O)N(CCC(=O)O)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[2-(propylsulfonylamino)propanoyl]amino]propanoic acid?
The InChIKey is IHNRPXAALUPQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-3-8-20(18,19)13-9(2)12(17)14(10-4-5-10)7-6-11(15)16/h9-10,13H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 3-[cyclopropyl-[2-(propylsulfonylamino)propanoyl]amino]propanoic acid?
3-[cyclopropyl-[2-(propylsulfonylamino)propanoyl]amino]propanoic acid has a molecular weight of 306.38 g/mol, XLogP of 0.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[2-(propylsulfonylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 60844190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).