S-[2-(propanoylamino)ethyl] 4-amino-3-hydroxybutanethioate

C9H18N2O3S — CID 142137607

IUPACS-[2-(propanoylamino)ethyl] 4-amino-3-hydroxybutanethioate
SMILESCCC(=O)NCCSC(=O)CC(O)CN
InChIInChI=1S/C9H18N2O3S/c1-2-8(13)11-3-4-15-9(14)5-7(12)6-10/h7,12H,2-6,10H2,1H3,(H,11,13)
InChIKeyKFRYQPFARBFBFB-UHFFFAOYSA-N
MW234.32 g/mol
LogP-0.52
Rot. Bonds7

About S-[2-(propanoylamino)ethyl] 4-amino-3-hydroxybutanethioate

S-[2-(propanoylamino)ethyl] 4-amino-3-hydroxybutanethioate (PubChem CID 142137607) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is S-[2-(propanoylamino)ethyl] 4-amino-3-hydroxybutanethioate.

Molecular Properties

Compound NameS-[2-(propanoylamino)ethyl] 4-amino-3-hydroxybutanethioate
PubChem CID142137607
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC NameS-[2-(propanoylamino)ethyl] 4-amino-3-hydroxybutanethioate
SMILESCCC(=O)NCCSC(=O)CC(O)CN
InChIInChI=1S/C9H18N2O3S/c1-2-8(13)11-3-4-15-9(14)5-7(12)6-10/h7,12H,2-6,10H2,1H3,(H,11,13)
InChIKeyKFRYQPFARBFBFB-UHFFFAOYSA-N
XLogP-0.52
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-(propanoylamino)ethyl] 4-amino-3-hydroxybutanethioate?
The IUPAC name of S-[2-(propanoylamino)ethyl] 4-amino-3-hydroxybutanethioate (CID 142137607) is S-[2-(propanoylamino)ethyl] 4-amino-3-hydroxybutanethioate.
What is the SMILES notation for S-[2-(propanoylamino)ethyl] 4-amino-3-hydroxybutanethioate?
The canonical SMILES for S-[2-(propanoylamino)ethyl] 4-amino-3-hydroxybutanethioate is CCC(=O)NCCSC(=O)CC(O)CN.
What is the InChIKey of S-[2-(propanoylamino)ethyl] 4-amino-3-hydroxybutanethioate?
The InChIKey is KFRYQPFARBFBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-2-8(13)11-3-4-15-9(14)5-7(12)6-10/h7,12H,2-6,10H2,1H3,(H,11,13).
What are the key properties of S-[2-(propanoylamino)ethyl] 4-amino-3-hydroxybutanethioate?
S-[2-(propanoylamino)ethyl] 4-amino-3-hydroxybutanethioate has a molecular weight of 234.32 g/mol, XLogP of -0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(propanoylamino)ethyl] 4-amino-3-hydroxybutanethioate is sourced from PubChem (CID 142137607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).