2-acetamido-N-[4-[methyl(propan-2-yl)amino]butyl]-3-sulfanylpropanamide

C13H27N3O2S — CID 107769401

IUPAC2-acetamido-N-[4-[methyl(propan-2-yl)amino]butyl]-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)NCCCCN(C)C(C)C
InChIInChI=1S/C13H27N3O2S/c1-10(2)16(4)8-6-5-7-14-13(18)12(9-19)15-11(3)17/h10,12,19H,5-9H2,1-4H3,(H,14,18)(H,15,17)
InChIKeyPUMNTCXEOUCKBY-UHFFFAOYSA-N
MW289.45 g/mol
LogP0.66
Rot. Bonds9

About 2-acetamido-N-[4-[methyl(propan-2-yl)amino]butyl]-3-sulfanylpropanamide

2-acetamido-N-[4-[methyl(propan-2-yl)amino]butyl]-3-sulfanylpropanamide (PubChem CID 107769401) has the molecular formula C13H27N3O2S and a molecular weight of 289.45 g/mol. Its IUPAC name is 2-acetamido-N-[4-[methyl(propan-2-yl)amino]butyl]-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-[4-[methyl(propan-2-yl)amino]butyl]-3-sulfanylpropanamide
PubChem CID107769401
Molecular FormulaC13H27N3O2S
Molecular Weight289.45 g/mol
Exact Mass289.18
IUPAC Name2-acetamido-N-[4-[methyl(propan-2-yl)amino]butyl]-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)NCCCCN(C)C(C)C
InChIInChI=1S/C13H27N3O2S/c1-10(2)16(4)8-6-5-7-14-13(18)12(9-19)15-11(3)17/h10,12,19H,5-9H2,1-4H3,(H,14,18)(H,15,17)
InChIKeyPUMNTCXEOUCKBY-UHFFFAOYSA-N
XLogP0.66
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2-acetamido-3-sulfanylpropanoyl)amino]butanamide
CID 107769156
2-acetamido-3-[3-[methyl(propan-2-yl)amino]propylamino]propanoic acid
CID 106036472
2-acetamido-N-[2-(carbamoylamino)ethyl]-3-sulfanylpropanamide
CID 107769803
N,N'-bis[1-[3-(dimethylamino)propylamino]-1-oxo-3-sulfanylpropan-2-yl]propanediamide
CID 87759704
2,2-dimethyl-N-[4-[methyl(propan-2-yl)amino]butyl]propanamide
CID 71936802
3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-2-sulfanylbutanamide
CID 106040675
2-acetamido-N-propan-2-yl-3-sulfanylpropanamide
CID 88909683
2-acetamido-N-[2-(methylsulfamoyl)ethyl]-3-sulfanylpropanamide
CID 114175652
(2S)-2-amino-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide
CID 106047587
2-acetamido-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylpropanamide
CID 107769385
S-[2-[(2-acetamido-3-sulfanylpropanoyl)amino]ethyl] ethanethioate
CID 22253947
lithium;(2R)-2-acetamido-3-sulfanylpropanoic acid;hydride
CID 175290404

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[4-[methyl(propan-2-yl)amino]butyl]-3-sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-[4-[methyl(propan-2-yl)amino]butyl]-3-sulfanylpropanamide (CID 107769401) is 2-acetamido-N-[4-[methyl(propan-2-yl)amino]butyl]-3-sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-[4-[methyl(propan-2-yl)amino]butyl]-3-sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-[4-[methyl(propan-2-yl)amino]butyl]-3-sulfanylpropanamide is CC(=O)NC(CS)C(=O)NCCCCN(C)C(C)C.
What is the InChIKey of 2-acetamido-N-[4-[methyl(propan-2-yl)amino]butyl]-3-sulfanylpropanamide?
The InChIKey is PUMNTCXEOUCKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S/c1-10(2)16(4)8-6-5-7-14-13(18)12(9-19)15-11(3)17/h10,12,19H,5-9H2,1-4H3,(H,14,18)(H,15,17).
What are the key properties of 2-acetamido-N-[4-[methyl(propan-2-yl)amino]butyl]-3-sulfanylpropanamide?
2-acetamido-N-[4-[methyl(propan-2-yl)amino]butyl]-3-sulfanylpropanamide has a molecular weight of 289.45 g/mol, XLogP of 0.66, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[4-[methyl(propan-2-yl)amino]butyl]-3-sulfanylpropanamide is sourced from PubChem (CID 107769401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).