3-(acetamidomethylsulfanyl)-2-aminopropanoic acid;hydrochloride

C6H13ClN2O3S — CID 21421850

IUPAC3-(acetamidomethylsulfanyl)-2-aminopropanoic acid;hydrochloride
SMILESCC(=O)NCSCC(N)C(=O)O.Cl
InChIInChI=1S/C6H12N2O3S.ClH/c1-4(9)8-3-12-2-5(7)6(10)11;/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11);1H
InChIKeySZWPOAKLKGUXDD-UHFFFAOYSA-N
MW228.70 g/mol
LogP-0.35
Rot. Bonds5

About 3-(acetamidomethylsulfanyl)-2-aminopropanoic acid;hydrochloride

3-(acetamidomethylsulfanyl)-2-aminopropanoic acid;hydrochloride (PubChem CID 21421850) has the molecular formula C6H13ClN2O3S and a molecular weight of 228.70 g/mol. Its IUPAC name is 3-(acetamidomethylsulfanyl)-2-aminopropanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(acetamidomethylsulfanyl)-2-aminopropanoic acid;hydrochloride
PubChem CID21421850
Molecular FormulaC6H13ClN2O3S
Molecular Weight228.70 g/mol
Exact Mass228.03
IUPAC Name3-(acetamidomethylsulfanyl)-2-aminopropanoic acid;hydrochloride
SMILESCC(=O)NCSCC(N)C(=O)O.Cl
InChIInChI=1S/C6H12N2O3S.ClH/c1-4(9)8-3-12-2-5(7)6(10)11;/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11);1H
InChIKeySZWPOAKLKGUXDD-UHFFFAOYSA-N
XLogP-0.35
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.70
LogP ≤ 5-0.35
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

2-amino-3-[(propanoylamino)methylsulfanyl]propanoic acid;hydrochloride
CID 21421845
2-amino-3-[(2S)-2-amino-3-oxobutyl]sulfanylpropanoic acid
CID 59034309
2-amino-3-(2-amino-3-oxobutyl)sulfanylpropanoic acid
CID 21345005
3-(2-acetamido-2-oxoethyl)sulfanyl-2-aminopropanoic acid
CID 155907009
(2R)-3-(acetamidomethylsulfanyl)-2-(prop-2-enoylamino)propanoic acid
CID 154389821
3-(acetamidomethylsulfanyl)propanamide
CID 57428043
(2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid
CID 15000213
(2S)-N-(2-acetamidoethylsulfanylmethyl)-2-aminopropanamide
CID 167237972
(2R)-2-amino-3-[3-(methylamino)-3-oxopropyl]sulfanylpropanoic acid
CID 62324056
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydrate;hydrochloride
CID 57364743
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride
CID 175225773
N-[[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]acetamide;2,2,2-trifluoroacetic acid
CID 69413220

Frequently Asked Questions

What is the IUPAC name of 3-(acetamidomethylsulfanyl)-2-aminopropanoic acid;hydrochloride?
The IUPAC name of 3-(acetamidomethylsulfanyl)-2-aminopropanoic acid;hydrochloride (CID 21421850) is 3-(acetamidomethylsulfanyl)-2-aminopropanoic acid;hydrochloride.
What is the SMILES notation for 3-(acetamidomethylsulfanyl)-2-aminopropanoic acid;hydrochloride?
The canonical SMILES for 3-(acetamidomethylsulfanyl)-2-aminopropanoic acid;hydrochloride is CC(=O)NCSCC(N)C(=O)O.Cl.
What is the InChIKey of 3-(acetamidomethylsulfanyl)-2-aminopropanoic acid;hydrochloride?
The InChIKey is SZWPOAKLKGUXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O3S.ClH/c1-4(9)8-3-12-2-5(7)6(10)11;/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11);1H.
What are the key properties of 3-(acetamidomethylsulfanyl)-2-aminopropanoic acid;hydrochloride?
3-(acetamidomethylsulfanyl)-2-aminopropanoic acid;hydrochloride has a molecular weight of 228.70 g/mol, XLogP of -0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetamidomethylsulfanyl)-2-aminopropanoic acid;hydrochloride is sourced from PubChem (CID 21421850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).