2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetic acid

C14H17NO3S — CID 58124911

IUPAC2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetic acid
SMILESCC(C)(C)N(CCC#Cc1cccs1)C(=O)C(=O)O
InChIInChI=1S/C14H17NO3S/c1-14(2,3)15(12(16)13(17)18)9-5-4-7-11-8-6-10-19-11/h6,8,10H,5,9H2,1-3H3,(H,17,18)
InChIKeyVHRBTNLDISMBGL-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.20
Rot. Bonds2

About 2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetic acid

2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetic acid (PubChem CID 58124911) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetic acid
PubChem CID58124911
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetic acid
SMILESCC(C)(C)N(CCC#Cc1cccs1)C(=O)C(=O)O
InChIInChI=1S/C14H17NO3S/c1-14(2,3)15(12(16)13(17)18)9-5-4-7-11-8-6-10-19-11/h6,8,10H,5,9H2,1-3H3,(H,17,18)
InChIKeyVHRBTNLDISMBGL-UHFFFAOYSA-N
XLogP2.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetic acid?
The IUPAC name of 2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetic acid (CID 58124911) is 2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetic acid?
The canonical SMILES for 2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetic acid is CC(C)(C)N(CCC#Cc1cccs1)C(=O)C(=O)O.
What is the InChIKey of 2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetic acid?
The InChIKey is VHRBTNLDISMBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-14(2,3)15(12(16)13(17)18)9-5-4-7-11-8-6-10-19-11/h6,8,10H,5,9H2,1-3H3,(H,17,18).
What are the key properties of 2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetic acid?
2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetic acid has a molecular weight of 279.36 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetic acid is sourced from PubChem (CID 58124911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).