[2-(thiophen-3-ylamino)acetyl] (2S)-2-aminopropanoate

C9H12N2O3S — CID 57212011

IUPAC[2-(thiophen-3-ylamino)acetyl] (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OC(=O)CNc1ccsc1
InChIInChI=1S/C9H12N2O3S/c1-6(10)9(13)14-8(12)4-11-7-2-3-15-5-7/h2-3,5-6,11H,4,10H2,1H3/t6-/m0/s1
InChIKeyYJCGGXPJXUGVGV-LURJTMIESA-N
MW228.27 g/mol
LogP0.58
Rot. Bonds4

About [2-(thiophen-3-ylamino)acetyl] (2S)-2-aminopropanoate

[2-(thiophen-3-ylamino)acetyl] (2S)-2-aminopropanoate (PubChem CID 57212011) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is [2-(thiophen-3-ylamino)acetyl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[2-(thiophen-3-ylamino)acetyl] (2S)-2-aminopropanoate
PubChem CID57212011
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name[2-(thiophen-3-ylamino)acetyl] (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OC(=O)CNc1ccsc1
InChIInChI=1S/C9H12N2O3S/c1-6(10)9(13)14-8(12)4-11-7-2-3-15-5-7/h2-3,5-6,11H,4,10H2,1H3/t6-/m0/s1
InChIKeyYJCGGXPJXUGVGV-LURJTMIESA-N
XLogP0.58
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(thiophen-3-ylamino)acetyl] (2S)-2-aminopropanoate?
The IUPAC name of [2-(thiophen-3-ylamino)acetyl] (2S)-2-aminopropanoate (CID 57212011) is [2-(thiophen-3-ylamino)acetyl] (2S)-2-aminopropanoate.
What is the SMILES notation for [2-(thiophen-3-ylamino)acetyl] (2S)-2-aminopropanoate?
The canonical SMILES for [2-(thiophen-3-ylamino)acetyl] (2S)-2-aminopropanoate is C[C@H](N)C(=O)OC(=O)CNc1ccsc1.
What is the InChIKey of [2-(thiophen-3-ylamino)acetyl] (2S)-2-aminopropanoate?
The InChIKey is YJCGGXPJXUGVGV-LURJTMIESA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-6(10)9(13)14-8(12)4-11-7-2-3-15-5-7/h2-3,5-6,11H,4,10H2,1H3/t6-/m0/s1.
What are the key properties of [2-(thiophen-3-ylamino)acetyl] (2S)-2-aminopropanoate?
[2-(thiophen-3-ylamino)acetyl] (2S)-2-aminopropanoate has a molecular weight of 228.27 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(thiophen-3-ylamino)acetyl] (2S)-2-aminopropanoate is sourced from PubChem (CID 57212011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).