2-[[2-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid

C14H15N3O4S2 — CID 23850596

IUPAC2-[[2-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
SMILESCC(NC(=O)Cc1csc(NC(=O)Cc2cccs2)n1)C(=O)O
InChIInChI=1S/C14H15N3O4S2/c1-8(13(20)21)15-11(18)5-9-7-23-14(16-9)17-12(19)6-10-3-2-4-22-10/h2-4,7-8H,5-6H2,1H3,(H,15,18)(H,20,21)(H,16,17,19)
InChIKeyLTGFHJZHOTVHIP-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.52
Rot. Bonds7

About 2-[[2-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid

2-[[2-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid (PubChem CID 23850596) has the molecular formula C14H15N3O4S2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-[[2-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
PubChem CID23850596
Molecular FormulaC14H15N3O4S2
Molecular Weight353.43 g/mol
Exact Mass353.05
IUPAC Name2-[[2-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
SMILESCC(NC(=O)Cc1csc(NC(=O)Cc2cccs2)n1)C(=O)O
InChIInChI=1S/C14H15N3O4S2/c1-8(13(20)21)15-11(18)5-9-7-23-14(16-9)17-12(19)6-10-3-2-4-22-10/h2-4,7-8H,5-6H2,1H3,(H,15,18)(H,20,21)(H,16,17,19)
InChIKeyLTGFHJZHOTVHIP-UHFFFAOYSA-N
XLogP1.52
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_E(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid (CID 23850596) is 2-[[2-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid is CC(NC(=O)Cc1csc(NC(=O)Cc2cccs2)n1)C(=O)O.
What is the InChIKey of 2-[[2-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid?
The InChIKey is LTGFHJZHOTVHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S2/c1-8(13(20)21)15-11(18)5-9-7-23-14(16-9)17-12(19)6-10-3-2-4-22-10/h2-4,7-8H,5-6H2,1H3,(H,15,18)(H,20,21)(H,16,17,19).
What are the key properties of 2-[[2-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid?
2-[[2-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid has a molecular weight of 353.43 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 23850596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).