N-[2-(2,5-dihydroxy-3-methylpyrrolidin-1-yl)ethyl]-4-methylsulfanylbutanamide

C12H24N2O3S — CID 142400225

IUPACN-[2-(2,5-dihydroxy-3-methylpyrrolidin-1-yl)ethyl]-4-methylsulfanylbutanamide
SMILESCSCCCC(=O)NCCN1C(O)CC(C)C1O
InChIInChI=1S/C12H24N2O3S/c1-9-8-11(16)14(12(9)17)6-5-13-10(15)4-3-7-18-2/h9,11-12,16-17H,3-8H2,1-2H3,(H,13,15)
InChIKeyGYUBCUJRIFMRJV-UHFFFAOYSA-N
MW276.40 g/mol
LogP0.22
Rot. Bonds7

About N-[2-(2,5-dihydroxy-3-methylpyrrolidin-1-yl)ethyl]-4-methylsulfanylbutanamide

N-[2-(2,5-dihydroxy-3-methylpyrrolidin-1-yl)ethyl]-4-methylsulfanylbutanamide (PubChem CID 142400225) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is N-[2-(2,5-dihydroxy-3-methylpyrrolidin-1-yl)ethyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[2-(2,5-dihydroxy-3-methylpyrrolidin-1-yl)ethyl]-4-methylsulfanylbutanamide
PubChem CID142400225
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC NameN-[2-(2,5-dihydroxy-3-methylpyrrolidin-1-yl)ethyl]-4-methylsulfanylbutanamide
SMILESCSCCCC(=O)NCCN1C(O)CC(C)C1O
InChIInChI=1S/C12H24N2O3S/c1-9-8-11(16)14(12(9)17)6-5-13-10(15)4-3-7-18-2/h9,11-12,16-17H,3-8H2,1-2H3,(H,13,15)
InChIKeyGYUBCUJRIFMRJV-UHFFFAOYSA-N
XLogP0.22
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.22
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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Related Compounds

2-Amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(methylsulfanyl)propan-1-one hydrochloride
CID 146050082
2-Amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(methylsulfanyl)propan-1-one
CID 146050083
3-(5-hydroxy-3-methylsulfanyl-2-oxopyrrolidin-1-yl)-N-[2-(methylamino)ethyl]propanamide
CID 123658871
3-(2-hydroxy-3-methylsulfanyl-5-oxopyrrolidin-1-yl)-N-[2-(methylamino)ethyl]propanamide
CID 129177433
5-Hydroxy-1-[2-(propan-2-ylamino)ethyl]-4-propan-2-ylsulfanylpyrrolidin-2-one
CID 129177435
N-[2-(3-ethylsulfanylpropanoylamino)ethyl]-4-hydroxy-3,3-dimethylbutanamide
CID 137383422
4-hydroxy-3,3-dimethyl-N-[2-(4-methylsulfanylbutanoylamino)ethyl]butanamide
CID 137383427
2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-[(3R)-2-hydroxy-3-methylpyrrolidin-1-yl]ethyl]acetamide
CID 139516963
1-[2-[(1-Hydroxy-4-methylsulfanylbutyl)amino]ethyl]-3-methylpyrrolidine-2,5-dione
CID 145224320
N-butyl-3-(2,5-dihydroxypyrrolidin-3-yl)sulfanylpropanamide
CID 147128589
4-[5-Hydroxy-3-(2-methylbutan-2-ylsulfanyl)-2-oxopyrrolidin-1-yl]butanamide
CID 155444676
3-(5-hydroxy-3-methylsulfanyl-2-oxopyrrolidin-1-yl)-N-methylpropanamide
CID 163555055

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dihydroxy-3-methylpyrrolidin-1-yl)ethyl]-4-methylsulfanylbutanamide?
The IUPAC name of N-[2-(2,5-dihydroxy-3-methylpyrrolidin-1-yl)ethyl]-4-methylsulfanylbutanamide (CID 142400225) is N-[2-(2,5-dihydroxy-3-methylpyrrolidin-1-yl)ethyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for N-[2-(2,5-dihydroxy-3-methylpyrrolidin-1-yl)ethyl]-4-methylsulfanylbutanamide?
The canonical SMILES for N-[2-(2,5-dihydroxy-3-methylpyrrolidin-1-yl)ethyl]-4-methylsulfanylbutanamide is CSCCCC(=O)NCCN1C(O)CC(C)C1O.
What is the InChIKey of N-[2-(2,5-dihydroxy-3-methylpyrrolidin-1-yl)ethyl]-4-methylsulfanylbutanamide?
The InChIKey is GYUBCUJRIFMRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-9-8-11(16)14(12(9)17)6-5-13-10(15)4-3-7-18-2/h9,11-12,16-17H,3-8H2,1-2H3,(H,13,15).
What are the key properties of N-[2-(2,5-dihydroxy-3-methylpyrrolidin-1-yl)ethyl]-4-methylsulfanylbutanamide?
N-[2-(2,5-dihydroxy-3-methylpyrrolidin-1-yl)ethyl]-4-methylsulfanylbutanamide has a molecular weight of 276.40 g/mol, XLogP of 0.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dihydroxy-3-methylpyrrolidin-1-yl)ethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 142400225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).