(2S)-N-(2-acetamidoethylsulfanylmethyl)-2-aminopropanamide

C8H17N3O2S — CID 167237972

IUPAC(2S)-N-(2-acetamidoethylsulfanylmethyl)-2-aminopropanamide
SMILESCC(=O)NCCSCNC(=O)[C@H](C)N
InChIInChI=1S/C8H17N3O2S/c1-6(9)8(13)11-5-14-4-3-10-7(2)12/h6H,3-5,9H2,1-2H3,(H,10,12)(H,11,13)/t6-/m0/s1
InChIKeyHEUQYLLHUNNAHN-LURJTMIESA-N
MW219.31 g/mol
LogP-0.72
Rot. Bonds6

About (2S)-N-(2-acetamidoethylsulfanylmethyl)-2-aminopropanamide

(2S)-N-(2-acetamidoethylsulfanylmethyl)-2-aminopropanamide (PubChem CID 167237972) has the molecular formula C8H17N3O2S and a molecular weight of 219.31 g/mol. Its IUPAC name is (2S)-N-(2-acetamidoethylsulfanylmethyl)-2-aminopropanamide.

Molecular Properties

Compound Name(2S)-N-(2-acetamidoethylsulfanylmethyl)-2-aminopropanamide
PubChem CID167237972
Molecular FormulaC8H17N3O2S
Molecular Weight219.31 g/mol
Exact Mass219.10
IUPAC Name(2S)-N-(2-acetamidoethylsulfanylmethyl)-2-aminopropanamide
SMILESCC(=O)NCCSCNC(=O)[C@H](C)N
InChIInChI=1S/C8H17N3O2S/c1-6(9)8(13)11-5-14-4-3-10-7(2)12/h6H,3-5,9H2,1-2H3,(H,10,12)(H,11,13)/t6-/m0/s1
InChIKeyHEUQYLLHUNNAHN-LURJTMIESA-N
XLogP-0.72
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide
CID 18631474
N-[2-(2-methylpropylsulfanyl)ethyl]acetamide
CID 146329372
(2S)-2-amino-N-[2-[[(2S)-2-aminopropanoyl]amino]ethyl]propanamide;dihydrochloride
CID 18651575
2-amino-N-[2-[(5-amino-4-oxohexyl)disulfanyl]ethyl]propanamide
CID 162257220
(2R)-2-amino-N-(3-methylsulfanylpropyl)propanamide
CID 63957568
3-(acetamidomethylsulfanyl)-2-aminopropanoic acid;hydrochloride
CID 21421850
(2R)-2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 119271967
2-amino-N-propylpropanamide;ethane
CID 142837247
(2R)-2-amino-N-(2-fluoroethyl)propanamide
CID 90216538
(2S)-2-amino-N-(2-chloroethyl)propanamide
CID 55302965
3-(acetamidomethylsulfanyl)propanamide
CID 57428043
(2S)-2-amino-N-butyl(113C)propanamide
CID 157365112

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-acetamidoethylsulfanylmethyl)-2-aminopropanamide?
The IUPAC name of (2S)-N-(2-acetamidoethylsulfanylmethyl)-2-aminopropanamide (CID 167237972) is (2S)-N-(2-acetamidoethylsulfanylmethyl)-2-aminopropanamide.
What is the SMILES notation for (2S)-N-(2-acetamidoethylsulfanylmethyl)-2-aminopropanamide?
The canonical SMILES for (2S)-N-(2-acetamidoethylsulfanylmethyl)-2-aminopropanamide is CC(=O)NCCSCNC(=O)[C@H](C)N.
What is the InChIKey of (2S)-N-(2-acetamidoethylsulfanylmethyl)-2-aminopropanamide?
The InChIKey is HEUQYLLHUNNAHN-LURJTMIESA-N. The full InChI is InChI=1S/C8H17N3O2S/c1-6(9)8(13)11-5-14-4-3-10-7(2)12/h6H,3-5,9H2,1-2H3,(H,10,12)(H,11,13)/t6-/m0/s1.
What are the key properties of (2S)-N-(2-acetamidoethylsulfanylmethyl)-2-aminopropanamide?
(2S)-N-(2-acetamidoethylsulfanylmethyl)-2-aminopropanamide has a molecular weight of 219.31 g/mol, XLogP of -0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-acetamidoethylsulfanylmethyl)-2-aminopropanamide is sourced from PubChem (CID 167237972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).