2-acetamido-N-(2-cyanoethyl)-N-cyclopropyl-3-sulfanylpropanamide

C11H17N3O2S — CID 107769334

IUPAC2-acetamido-N-(2-cyanoethyl)-N-cyclopropyl-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)N(CCC#N)C1CC1
InChIInChI=1S/C11H17N3O2S/c1-8(15)13-10(7-17)11(16)14(6-2-5-12)9-3-4-9/h9-10,17H,2-4,6-7H2,1H3,(H,13,15)
InChIKeyQDXXYDOJRIRMMV-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.33
Rot. Bonds6

About 2-acetamido-N-(2-cyanoethyl)-N-cyclopropyl-3-sulfanylpropanamide

2-acetamido-N-(2-cyanoethyl)-N-cyclopropyl-3-sulfanylpropanamide (PubChem CID 107769334) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-acetamido-N-(2-cyanoethyl)-N-cyclopropyl-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-(2-cyanoethyl)-N-cyclopropyl-3-sulfanylpropanamide
PubChem CID107769334
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name2-acetamido-N-(2-cyanoethyl)-N-cyclopropyl-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)N(CCC#N)C1CC1
InChIInChI=1S/C11H17N3O2S/c1-8(15)13-10(7-17)11(16)14(6-2-5-12)9-3-4-9/h9-10,17H,2-4,6-7H2,1H3,(H,13,15)
InChIKeyQDXXYDOJRIRMMV-UHFFFAOYSA-N
XLogP0.33
TPSA73.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ac-Cys-NHMe
CID 11949287
Alanyl-cysteine amide
CID 129662566
N-methyl-2-methylsulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 71941853
(2S)-2-(ethylamino)-N-[(2S)-1-(ethylamino)-1-oxo-3-sulfanylpropan-2-yl]-2-fluoropropanamide
CID 139308399
(2S)-2-fluoro-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]propanamide
CID 139308400
(2S)-2-(ethylamino)-2-fluoro-N-[(2S)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]propanamide
CID 139308401
(2R)-2-fluoro-N-methyl-2-[[(2R)-2-(methylamino)-3-sulfanylpropanoyl]amino]propanamide
CID 139308970
(2R)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropanoyl]amino]-2-fluoro-N-methylpropanamide
CID 139308971
(2R)-2-(ethylamino)-N-[(1R)-1-fluoro-2-(methylamino)-2-oxoethyl]-3-sulfanylpropanamide
CID 173813122
(2R)-2-(ethylamino)-N-[(1R)-2-(ethylamino)-1-fluoro-2-oxoethyl]-3-sulfanylpropanamide
CID 173813125
2-acetamido-N-methyl-3-sulfanylpropanamide
CID 14379809
2-[(2-Acetamido-3-sulfanylpropanoyl)amino]-3-sulfanylpropanamide
CID 23104749

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(2-cyanoethyl)-N-cyclopropyl-3-sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-(2-cyanoethyl)-N-cyclopropyl-3-sulfanylpropanamide (CID 107769334) is 2-acetamido-N-(2-cyanoethyl)-N-cyclopropyl-3-sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-(2-cyanoethyl)-N-cyclopropyl-3-sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-(2-cyanoethyl)-N-cyclopropyl-3-sulfanylpropanamide is CC(=O)NC(CS)C(=O)N(CCC#N)C1CC1.
What is the InChIKey of 2-acetamido-N-(2-cyanoethyl)-N-cyclopropyl-3-sulfanylpropanamide?
The InChIKey is QDXXYDOJRIRMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-8(15)13-10(7-17)11(16)14(6-2-5-12)9-3-4-9/h9-10,17H,2-4,6-7H2,1H3,(H,13,15).
What are the key properties of 2-acetamido-N-(2-cyanoethyl)-N-cyclopropyl-3-sulfanylpropanamide?
2-acetamido-N-(2-cyanoethyl)-N-cyclopropyl-3-sulfanylpropanamide has a molecular weight of 255.34 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(2-cyanoethyl)-N-cyclopropyl-3-sulfanylpropanamide is sourced from PubChem (CID 107769334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).