2-acetamido-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylpropanamide

C9H17N3O3S — CID 107769385

IUPAC2-acetamido-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylpropanamide
SMILESCNC(=O)CCNC(=O)C(CS)NC(C)=O
InChIInChI=1S/C9H17N3O3S/c1-6(13)12-7(5-16)9(15)11-4-3-8(14)10-2/h7,16H,3-5H2,1-2H3,(H,10,14)(H,11,15)(H,12,13)
InChIKeyZAZFZIBNHBBNTM-UHFFFAOYSA-N
MW247.32 g/mol
LogP-1.33
Rot. Bonds6

About 2-acetamido-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylpropanamide

2-acetamido-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylpropanamide (PubChem CID 107769385) has the molecular formula C9H17N3O3S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-acetamido-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylpropanamide
PubChem CID107769385
Molecular FormulaC9H17N3O3S
Molecular Weight247.32 g/mol
Exact Mass247.10
IUPAC Name2-acetamido-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylpropanamide
SMILESCNC(=O)CCNC(=O)C(CS)NC(C)=O
InChIInChI=1S/C9H17N3O3S/c1-6(13)12-7(5-16)9(15)11-4-3-8(14)10-2/h7,16H,3-5H2,1-2H3,(H,10,14)(H,11,15)(H,12,13)
InChIKeyZAZFZIBNHBBNTM-UHFFFAOYSA-N
XLogP-1.33
TPSA87.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 5-1.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-N-[3-(2-methoxyethylamino)-3-oxopropyl]-3-sulfanylpropanamide
CID 107769839
4-[(2-acetamido-3-sulfanylpropanoyl)amino]butanamide
CID 107769156
2-acetamido-N-[2-(carbamoylamino)ethyl]-3-sulfanylpropanamide
CID 107769803
2-acetamido-N-[2-(methylsulfamoyl)ethyl]-3-sulfanylpropanamide
CID 114175652
2-acetamido-3-[[3-(methylamino)-3-oxopropyl]amino]propanoic acid
CID 64581277
S-[2-[(2-acetamido-3-sulfanylpropanoyl)amino]ethyl] ethanethioate
CID 22253947
(2R)-2-[[2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-sulfanylpropanamide
CID 100984105
2-acetamido-3-sulfanyl-N-(2,2,3-trimethylbutyl)propanamide
CID 114102273
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
N-methyl-N'-[3-(methylamino)-3-oxopropyl]butanediamide
CID 10680195
2-acetamido-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-sulfanylpropanamide
CID 107769824
2-acetamido-N-propan-2-yl-3-sulfanylpropanamide
CID 88909683

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylpropanamide (CID 107769385) is 2-acetamido-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylpropanamide is CNC(=O)CCNC(=O)C(CS)NC(C)=O.
What is the InChIKey of 2-acetamido-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylpropanamide?
The InChIKey is ZAZFZIBNHBBNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O3S/c1-6(13)12-7(5-16)9(15)11-4-3-8(14)10-2/h7,16H,3-5H2,1-2H3,(H,10,14)(H,11,15)(H,12,13).
What are the key properties of 2-acetamido-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylpropanamide?
2-acetamido-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylpropanamide has a molecular weight of 247.32 g/mol, XLogP of -1.33, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylpropanamide is sourced from PubChem (CID 107769385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).