N-butyl-3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)propanamide

C12H20N2O3S — CID 91378548

IUPACN-butyl-3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)propanamide
SMILESCCCCNC(=O)CCn1c(O)cc(SC)c1O
InChIInChI=1S/C12H20N2O3S/c1-3-4-6-13-10(15)5-7-14-11(16)8-9(18-2)12(14)17/h8,16-17H,3-7H2,1-2H3,(H,13,15)
InChIKeyCIPHOOVCIXMZMI-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.93
Rot. Bonds7

About N-butyl-3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)propanamide

N-butyl-3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)propanamide (PubChem CID 91378548) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is N-butyl-3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)propanamide.

Molecular Properties

Compound NameN-butyl-3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)propanamide
PubChem CID91378548
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC NameN-butyl-3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)propanamide
SMILESCCCCNC(=O)CCn1c(O)cc(SC)c1O
InChIInChI=1S/C12H20N2O3S/c1-3-4-6-13-10(15)5-7-14-11(16)8-9(18-2)12(14)17/h8,16-17H,3-7H2,1-2H3,(H,13,15)
InChIKeyCIPHOOVCIXMZMI-UHFFFAOYSA-N
XLogP1.93
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)propanamide?
The IUPAC name of N-butyl-3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)propanamide (CID 91378548) is N-butyl-3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)propanamide.
What is the SMILES notation for N-butyl-3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)propanamide?
The canonical SMILES for N-butyl-3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)propanamide is CCCCNC(=O)CCn1c(O)cc(SC)c1O.
What is the InChIKey of N-butyl-3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)propanamide?
The InChIKey is CIPHOOVCIXMZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-3-4-6-13-10(15)5-7-14-11(16)8-9(18-2)12(14)17/h8,16-17H,3-7H2,1-2H3,(H,13,15).
What are the key properties of N-butyl-3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)propanamide?
N-butyl-3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)propanamide has a molecular weight of 272.37 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)propanamide is sourced from PubChem (CID 91378548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).