2-acetylsulfanyl-3-aminopropanoic acid

C5H9NO3S — CID 174787326

IUPAC2-acetylsulfanyl-3-aminopropanoic acid
SMILESCC(=O)SC(CN)C(=O)O
InChIInChI=1S/C5H9NO3S/c1-3(7)10-4(2-6)5(8)9/h4H,2,6H2,1H3,(H,8,9)
InChIKeyDWCCHJULSMLEFW-UHFFFAOYSA-N
MW163.20 g/mol
LogP-0.32
Rot. Bonds3

About 2-acetylsulfanyl-3-aminopropanoic acid

2-acetylsulfanyl-3-aminopropanoic acid (PubChem CID 174787326) has the molecular formula C5H9NO3S and a molecular weight of 163.20 g/mol. Its IUPAC name is 2-acetylsulfanyl-3-aminopropanoic acid.

Molecular Properties

Compound Name2-acetylsulfanyl-3-aminopropanoic acid
PubChem CID174787326
Molecular FormulaC5H9NO3S
Molecular Weight163.20 g/mol
Exact Mass163.03
IUPAC Name2-acetylsulfanyl-3-aminopropanoic acid
SMILESCC(=O)SC(CN)C(=O)O
InChIInChI=1S/C5H9NO3S/c1-3(7)10-4(2-6)5(8)9/h4H,2,6H2,1H3,(H,8,9)
InChIKeyDWCCHJULSMLEFW-UHFFFAOYSA-N
XLogP-0.32
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,3-bis(acetylsulfanyl)propanoic acid
CID 57122350
3-amino-2-propan-2-ylsulfanylpropanoic acid
CID 64695846
(2S)-2-acetylsulfanylpropanoic acid
CID 10920663
2-acetylsulfanyloctanoic acid
CID 87865763
2-acetylsulfanylhexadecanoic acid
CID 118540049
2-acetylsulfanyl-5-methoxy-5-oxopentanoic acid
CID 21262259
3-amino-2-(4-methylphenyl)sulfanylpropanoic acid
CID 64695641
acetic acid;3-amino-2-hydroxypropanoic acid
CID 172822941
4-amino-2-(3-methylbutan-2-ylsulfanyl)butanoic acid
CID 107767377
2-acetylsulfanyl-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 13476430
S-[1,3,3-tris(acetylsulfanyl)propyl] ethanethioate
CID 23596792
acetic acid;copper;2-methylpropan-1-amine
CID 88782115

Frequently Asked Questions

What is the IUPAC name of 2-acetylsulfanyl-3-aminopropanoic acid?
The IUPAC name of 2-acetylsulfanyl-3-aminopropanoic acid (CID 174787326) is 2-acetylsulfanyl-3-aminopropanoic acid.
What is the SMILES notation for 2-acetylsulfanyl-3-aminopropanoic acid?
The canonical SMILES for 2-acetylsulfanyl-3-aminopropanoic acid is CC(=O)SC(CN)C(=O)O.
What is the InChIKey of 2-acetylsulfanyl-3-aminopropanoic acid?
The InChIKey is DWCCHJULSMLEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S/c1-3(7)10-4(2-6)5(8)9/h4H,2,6H2,1H3,(H,8,9).
What are the key properties of 2-acetylsulfanyl-3-aminopropanoic acid?
2-acetylsulfanyl-3-aminopropanoic acid has a molecular weight of 163.20 g/mol, XLogP of -0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylsulfanyl-3-aminopropanoic acid is sourced from PubChem (CID 174787326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).