N-[3-(hydroxymethyl)pentan-3-yl]-2-(propylsulfonylamino)propanamide

C12H26N2O4S — CID 55082542

IUPACN-[3-(hydroxymethyl)pentan-3-yl]-2-(propylsulfonylamino)propanamide
SMILESCCCS(=O)(=O)NC(C)C(=O)NC(CC)(CC)CO
InChIInChI=1S/C12H26N2O4S/c1-5-8-19(17,18)14-10(4)11(16)13-12(6-2,7-3)9-15/h10,14-15H,5-9H2,1-4H3,(H,13,16)
InChIKeyTXVJGINIHFTASW-UHFFFAOYSA-N
MW294.42 g/mol
LogP0.37
Rot. Bonds9

About N-[3-(hydroxymethyl)pentan-3-yl]-2-(propylsulfonylamino)propanamide

N-[3-(hydroxymethyl)pentan-3-yl]-2-(propylsulfonylamino)propanamide (PubChem CID 55082542) has the molecular formula C12H26N2O4S and a molecular weight of 294.42 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)pentan-3-yl]-2-(propylsulfonylamino)propanamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)pentan-3-yl]-2-(propylsulfonylamino)propanamide
PubChem CID55082542
Molecular FormulaC12H26N2O4S
Molecular Weight294.42 g/mol
Exact Mass294.16
IUPAC NameN-[3-(hydroxymethyl)pentan-3-yl]-2-(propylsulfonylamino)propanamide
SMILESCCCS(=O)(=O)NC(C)C(=O)NC(CC)(CC)CO
InChIInChI=1S/C12H26N2O4S/c1-5-8-19(17,18)14-10(4)11(16)13-12(6-2,7-3)9-15/h10,14-15H,5-9H2,1-4H3,(H,13,16)
InChIKeyTXVJGINIHFTASW-UHFFFAOYSA-N
XLogP0.37
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(propylsulfonylamino)propanoic acid
CID 7130952
N-(2-hydroxyethyl)-2-(propylsulfonylamino)propanamide
CID 43416219
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methoxypropanamide
CID 103891013
2-acetamido-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide
CID 103891023
2-bromo-N-[3-(hydroxymethyl)pentan-3-yl]butanamide
CID 62856180
N-tert-butyl-2-(ethylsulfonylamino)propanamide
CID 47400721
N-[(2R)-2-hydroxypropyl]-2-(propylsulfonylamino)propanamide
CID 83032343
N-(2-methoxyethoxy)-2-(propylsulfonylamino)propanamide
CID 79675663
N-(1-hydroxy-4-methylpentan-3-yl)-2-(propylsulfonylamino)propanamide
CID 103782266
2-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide
CID 107865103
2-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide
CID 107906051
3-methyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid
CID 43354101

Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)pentan-3-yl]-2-(propylsulfonylamino)propanamide?
The IUPAC name of N-[3-(hydroxymethyl)pentan-3-yl]-2-(propylsulfonylamino)propanamide (CID 55082542) is N-[3-(hydroxymethyl)pentan-3-yl]-2-(propylsulfonylamino)propanamide.
What is the SMILES notation for N-[3-(hydroxymethyl)pentan-3-yl]-2-(propylsulfonylamino)propanamide?
The canonical SMILES for N-[3-(hydroxymethyl)pentan-3-yl]-2-(propylsulfonylamino)propanamide is CCCS(=O)(=O)NC(C)C(=O)NC(CC)(CC)CO.
What is the InChIKey of N-[3-(hydroxymethyl)pentan-3-yl]-2-(propylsulfonylamino)propanamide?
The InChIKey is TXVJGINIHFTASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O4S/c1-5-8-19(17,18)14-10(4)11(16)13-12(6-2,7-3)9-15/h10,14-15H,5-9H2,1-4H3,(H,13,16).
What are the key properties of N-[3-(hydroxymethyl)pentan-3-yl]-2-(propylsulfonylamino)propanamide?
N-[3-(hydroxymethyl)pentan-3-yl]-2-(propylsulfonylamino)propanamide has a molecular weight of 294.42 g/mol, XLogP of 0.37, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)pentan-3-yl]-2-(propylsulfonylamino)propanamide is sourced from PubChem (CID 55082542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).