2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetic acid

C16H21NO4S — CID 58124949

IUPAC2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetic acid
SMILESCC(C)(C)N(CCCOCC#Cc1cccs1)C(=O)C(=O)O
InChIInChI=1S/C16H21NO4S/c1-16(2,3)17(14(18)15(19)20)9-6-11-21-10-4-7-13-8-5-12-22-13/h5,8,12H,6,9-11H2,1-3H3,(H,19,20)
InChIKeyRYLYBOQZXJPGQF-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.22
Rot. Bonds5

About 2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetic acid

2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetic acid (PubChem CID 58124949) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetic acid
PubChem CID58124949
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetic acid
SMILESCC(C)(C)N(CCCOCC#Cc1cccs1)C(=O)C(=O)O
InChIInChI=1S/C16H21NO4S/c1-16(2,3)17(14(18)15(19)20)9-6-11-21-10-4-7-13-8-5-12-22-13/h5,8,12H,6,9-11H2,1-3H3,(H,19,20)
InChIKeyRYLYBOQZXJPGQF-UHFFFAOYSA-N
XLogP2.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetic acid (CID 58124949) is 2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetic acid is CC(C)(C)N(CCCOCC#Cc1cccs1)C(=O)C(=O)O.
What is the InChIKey of 2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetic acid?
The InChIKey is RYLYBOQZXJPGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-16(2,3)17(14(18)15(19)20)9-6-11-21-10-4-7-13-8-5-12-22-13/h5,8,12H,6,9-11H2,1-3H3,(H,19,20).
What are the key properties of 2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetic acid?
2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetic acid has a molecular weight of 323.41 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 58124949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).